2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile

C22H16N4 — CID 50994603

IUPAC2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C#N
InChIInChI=1S/C22H16N4/c1-16-24-25-22(26(16)21-10-6-5-9-20(21)15-23)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyXAEBTKFUKICXCH-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.78
Rot. Bonds3

About 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile

2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile (PubChem CID 50994603) has the molecular formula C22H16N4 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile
PubChem CID50994603
Molecular FormulaC22H16N4
Molecular Weight336.40 g/mol
Exact Mass336.14
IUPAC Name2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C#N
InChIInChI=1S/C22H16N4/c1-16-24-25-22(26(16)21-10-6-5-9-20(21)15-23)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyXAEBTKFUKICXCH-UHFFFAOYSA-N
XLogP4.78
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole
CID 22019234
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
4-(3,5-Diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
CID 618453
3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 4391207
3-biphenyl-4-yl-4-(2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole
CID 22019235
1H-1,2,4-Triazole, 1,3,5-triphenyl-
CID 563249
3-(3,5-Diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
CID 659944
3-Biphenyl-4-yl-5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole
CID 4423823
3-Biphenyl-4-yl-5-ethyl-4-(2-fluorophenyl)-1,2,4-triazole
CID 50993656
5-Biphenyl-4-yl-4-(2-fluorophenyl)-N-methyl-4H-1,2,4-triazol-3-amine
CID 50994605
3-Biphenyl-4-yl-4-(2-fluorophenyl)-5-methoxy-4H-1,2,4-triazole
CID 50994689
3-Biphenyl-4-yl-4-(2-fluorophenyl)-5-methyl-4H-1,2,4-triazole
CID 50994760

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile?
The IUPAC name of 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile (CID 50994603) is 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile.
What is the SMILES notation for 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile?
The canonical SMILES for 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C#N.
What is the InChIKey of 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile?
The InChIKey is XAEBTKFUKICXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4/c1-16-24-25-22(26(16)21-10-6-5-9-20(21)15-23)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14H,1H3.
What are the key properties of 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile?
2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile has a molecular weight of 336.40 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]benzonitrile is sourced from PubChem (CID 50994603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).