3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile

C22H13N5 — CID 659944

IUPAC3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)c1C#N
InChIInChI=1S/C22H13N5/c23-14-18-12-7-13-20(19(18)15-24)27-21(16-8-3-1-4-9-16)25-26-22(27)17-10-5-2-6-11-17/h1-13H
InChIKeyXIEXOVMMMHTYGM-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.34
Rot. Bonds3

About 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile

3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile (PubChem CID 659944) has the molecular formula C22H13N5 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
PubChem CID659944
Molecular FormulaC22H13N5
Molecular Weight347.38 g/mol
Exact Mass347.12
IUPAC Name3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)c1C#N
InChIInChI=1S/C22H13N5/c23-14-18-12-7-13-20(19(18)15-24)27-21(16-8-3-1-4-9-16)25-26-22(27)17-10-5-2-6-11-17/h1-13H
InChIKeyXIEXOVMMMHTYGM-UHFFFAOYSA-N
XLogP4.34
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile (CID 659944) is 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile is N#Cc1cccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)c1C#N.
What is the InChIKey of 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
The InChIKey is XIEXOVMMMHTYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5/c23-14-18-12-7-13-20(19(18)15-24)27-21(16-8-3-1-4-9-16)25-26-22(27)17-10-5-2-6-11-17/h1-13H.
What are the key properties of 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile has a molecular weight of 347.38 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 659944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).