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

C26H24N4 — CID 22627059

IUPAC2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(-c2ccccc2)nn1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H24N4/c1-2-3-13-25-28-26(22-9-5-4-6-10-22)29-30(25)19-20-14-16-21(17-15-20)24-12-8-7-11-23(24)18-27/h4-12,14-17H,2-3,13,19H2,1H3
InChIKeyHMYOCXNRNREAOC-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.87
Rot. Bonds7

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

2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile (PubChem CID 22627059) has the molecular formula C26H24N4 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
PubChem CID22627059
Molecular FormulaC26H24N4
Molecular Weight392.51 g/mol
Exact Mass392.20
IUPAC Name2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(-c2ccccc2)nn1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H24N4/c1-2-3-13-25-28-26(22-9-5-4-6-10-22)29-30(25)19-20-14-16-21(17-15-20)24-12-8-7-11-23(24)18-27/h4-12,14-17H,2-3,13,19H2,1H3
InChIKeyHMYOCXNRNREAOC-UHFFFAOYSA-N
XLogP5.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
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2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile
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2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
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2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
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2-[4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
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2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 67940236
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
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2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile (CID 22627059) is 2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile is CCCCc1nc(-c2ccccc2)nn1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is HMYOCXNRNREAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4/c1-2-3-13-25-28-26(22-9-5-4-6-10-22)29-30(25)19-20-14-16-21(17-15-20)24-12-8-7-11-23(24)18-27/h4-12,14-17H,2-3,13,19H2,1H3.
What are the key properties of 2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 392.51 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 22627059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).