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

C22H13N5 — CID 618453

IUPAC4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1C#N
InChIInChI=1S/C22H13N5/c23-14-18-11-12-20(13-19(18)15-24)27-21(16-7-3-1-4-8-16)25-26-22(27)17-9-5-2-6-10-17/h1-13H
InChIKeySXYLUHXVLAHSNH-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.34
Rot. Bonds3

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

4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile (PubChem CID 618453) has the molecular formula C22H13N5 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
PubChem CID618453
Molecular FormulaC22H13N5
Molecular Weight347.38 g/mol
Exact Mass347.12
IUPAC Name4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1C#N
InChIInChI=1S/C22H13N5/c23-14-18-11-12-20(13-19(18)15-24)27-21(16-7-3-1-4-8-16)25-26-22(27)17-9-5-2-6-10-17/h1-13H
InChIKeySXYLUHXVLAHSNH-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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Related Compounds

4-naphthalen-2-yl-3,5-diphenyl-1,2,4-triazole
CID 12778947
4-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 146573167
4-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122418234
2-phenyl-5-[4-[3-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-4-yl]phenyl]-1,3,4-oxadiazole
CID 58692859
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
2-[2-cyano-4-(2,7-diphenylcarbazol-9-yl)phenyl]-5-(2,7-diphenylcarbazol-9-yl)benzonitrile
CID 138736179
4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
CID 86200455
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2680759
5-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-10-phenylphenazine
CID 118898296
(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2565547
3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole
CID 58489447
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile (CID 618453) is 4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1C#N.
What is the InChIKey of 4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
The InChIKey is SXYLUHXVLAHSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5/c23-14-18-11-12-20(13-19(18)15-24)27-21(16-7-3-1-4-8-16)25-26-22(27)17-9-5-2-6-10-17/h1-13H.
What are the key properties of 4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
4-(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 4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 618453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).