7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C20H14N6 — CID 176509100

IUPAC7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)Nc2nnc(-c3ccccc3)n21
InChIInChI=1S/C20H14N6/c1-13-17(12-22)18(15-9-7-14(11-21)8-10-15)23-20-25-24-19(26(13)20)16-5-3-2-4-6-16/h2-10,18H,1H3,(H,23,25)
InChIKeyQYRLNRRCXOIXLK-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.74
Rot. Bonds2

About 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 176509100) has the molecular formula C20H14N6 and a molecular weight of 338.37 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID176509100
Molecular FormulaC20H14N6
Molecular Weight338.37 g/mol
Exact Mass338.13
IUPAC Name7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)Nc2nnc(-c3ccccc3)n21
InChIInChI=1S/C20H14N6/c1-13-17(12-22)18(15-9-7-14(11-21)8-10-15)23-20-25-24-19(26(13)20)16-5-3-2-4-6-16/h2-10,18H,1H3,(H,23,25)
InChIKeyQYRLNRRCXOIXLK-UHFFFAOYSA-N
XLogP3.74
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
7-amino-5-phenyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135487451
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
4-[(5S)-3-phenyl-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzonitrile
CID 2358226
4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135522101
4-[(5R,8R)-8-hydroxy-8-(4-phenylphenyl)-6,7-dihydro-5H-imidazo[1,5-a]pyridin-5-yl]benzonitrile
CID 89432516
4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzonitrile
CID 83394379
4-(3,5-diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
CID 618453
4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile
CID 95041767
4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile
CID 171691050
2-(4-methylphenyl)-5,7-diphenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 139222314
(5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135914102

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 176509100) is 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is CC1=C(C#N)C(c2ccc(C#N)cc2)Nc2nnc(-c3ccccc3)n21.
What is the InChIKey of 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is QYRLNRRCXOIXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6/c1-13-17(12-22)18(15-9-7-14(11-21)8-10-15)23-20-25-24-19(26(13)20)16-5-3-2-4-6-16/h2-10,18H,1H3,(H,23,25).
What are the key properties of 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 176509100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).