3-[(5-phenyltriazol-1-yl)methyl]benzonitrile

C16H12N4 — CID 82221921

IUPAC3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nncc2-c2ccccc2)c1
InChIInChI=1S/C16H12N4/c17-10-13-5-4-6-14(9-13)12-20-16(11-18-19-20)15-7-2-1-3-8-15/h1-9,11H,12H2
InChIKeyQCEIGHYZLRDZRF-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.87
Rot. Bonds3

About 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile

3-[(5-phenyltriazol-1-yl)methyl]benzonitrile (PubChem CID 82221921) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
PubChem CID82221921
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nncc2-c2ccccc2)c1
InChIInChI=1S/C16H12N4/c17-10-13-5-4-6-14(9-13)12-20-16(11-18-19-20)15-7-2-1-3-8-15/h1-9,11H,12H2
InChIKeyQCEIGHYZLRDZRF-UHFFFAOYSA-N
XLogP2.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile
CID 82222010
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
CID 94963138
1-[(3-methylphenyl)methyl]-5-phenyltriazole
CID 14612081
3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile
CID 84759377
3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid
CID 82204376
3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 61071786
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
CID 102525651
3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile
CID 83968887
3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147092
3-[(5-methyl-3-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzonitrile
CID 82585939

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile (CID 82221921) is 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2nncc2-c2ccccc2)c1.
What is the InChIKey of 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is QCEIGHYZLRDZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-10-13-5-4-6-14(9-13)12-20-16(11-18-19-20)15-7-2-1-3-8-15/h1-9,11H,12H2.
What are the key properties of 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile?
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 82221921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).