4,4'-(1H-1,3,4-Triazol-1-ylmethylene)dibenzonitrile

Base Information Edit

Chemical Name:4,4'-(1H-1,3,4-Triazol-1-ylmethylene)dibenzonitrile
CAS No.:112809-52-6
Molecular Formula:C17H11 N5
Molecular Weight:285.308
Hs Code.:2933998350
UNII:7VSW8QP34K
DSSTox Substance ID:DTXSID10150186
Wikidata:Q27268923
Mol file:112809-52-6.mol

Synonyms:112809-52-6;4,4'-((4H-1,2,4-Triazol-4-yl)methylene)dibenzonitrile;Iso Letrozole;4,4'-(4H-1,2,4-Triazol-4-ylmethylene)bis benzonitrile;4,4'-(1H-1,3,4-Triazol-1-ylmethylene)dibenzonitrile;Benzonitrile, 4,4'-(4H-1,2,4-triazol-4-ylmethylene)bis-;4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BISBENZONITRILE;Letrozole EP Impurity A;7VSW8QP34K;4,4'-(4H-1,2,4-Triazol-4-ylmethylene)dibenzonitrile;4-[(4-cyanophenyl)-(1,2,4-triazol-4-yl)methyl]benzonitrile;UNII-7VSW8QP34K;Letrozole specified impurity A [EP];Letrozole specified impurity A;SCHEMBL946685;DTXSID10150186;BCTXUGAAOFIJGX-UHFFFAOYSA-N;BCP21464;AKOS015908764;AC-28366;AS-47126;LETROZOLE IMPURITY A [EP IMPURITY];F12215;A847947;J-002845;Q27268923;4,4-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BISBENZONITRILE;Letrozole Imp. A (EP);Letrozole USP Related Compound A;Letrozole USP RC A;Letrozole Related Compound A;Letrozole Impurity A

Suppliers and Price of 4,4'-(1H-1,3,4-Triazol-1-ylmethylene)dibenzonitrile

Supply Marketing:Edit

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Usbiological
IsoLetrozole
10mg
$ 460.00

TRC
IsoLetrozole
10mg
$ 105.00

Medical Isotopes, Inc.
IsoLetrozole
25 mg
$ 650.00

American Custom Chemicals Corporation
4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE 95.00%
2.5G
$ 1947.00

American Custom Chemicals Corporation
4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE 95.00%
250MG
$ 739.20

Alichem
4,4'-((4H-1,2,4-Triazol-4-yl)methylene)dibenzonitrile
5g
$ 9187.02

Total 22 raw suppliers

Chemical Property of 4,4'-(1H-1,3,4-Triazol-1-ylmethylene)dibenzonitrile Edit

Chemical Property:

Melting Point:239-243 °C
Boiling Point:563.5°Cat760mmHg
PKA:2.48±0.10(Predicted)
Flash Point:294.6°C
PSA：78.29000
Density:1.21g/cm³
LogP:2.65916
Storage Temp.:2-8°C
Solubility.:Chloroform (Slightly, Heated), Methanol (Slightly)
XLogP3:2.2
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:285.10144537
Heavy Atom Count:22
Complexity:414

Purity/Quality:

99% ^*data from raw suppliers

IsoLetrozole ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NN=C3
Uses Isoletrozole is an impurity of Letrozole (L330100). Letrozole impurity A as per USP. Isoletrozole (Letrozole EP Impurity A) is an impurity of Letrozole (L330100). Letrozole impurity A as per USP.

Technology Process of 4,4'-(1H-1,3,4-Triazol-1-ylmethylene)dibenzonitrile

There total 4 articles about 4,4'-(1H-1,3,4-Triazol-1-ylmethylene)dibenzonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.0%

: 112809-52-6
4-[α-(4-cyano-phenyl)-1-(1,3,4-triazol-1-yl)-methyl]-benzonitrile

: 112809-51-5
letrozol

Guidance literature:: In methanol; at 2 - 60 ℃; for 1.33333h; Purification / work up;

Reference yield: 70.5%

: 288-88-0
1,2,4-Triazole

: 69545-39-7
4,4'-dicyanodiphenylbromomethane

: 112809-52-6
4-[α-(4-cyano-phenyl)-1-(1,3,4-triazol-1-yl)-methyl]-benzonitrile

: 112809-51-5
letrozol

Guidance literature:: With potassium carbonate; In N,N-dimethyl-formamide; toluene; at 60 - 80 ℃; for 1.5h; Product distribution / selectivity;