4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile

C20H14N4 — CID 3409911

IUPAC4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C20H14N4/c21-14-15-10-12-17(13-11-15)20(16-6-2-1-3-7-16)24-19-9-5-4-8-18(19)22-23-24/h1-13,20H
InChIKeyWAWJGTAQLNCGNM-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.94
Rot. Bonds3

About 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile

4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile (PubChem CID 3409911) has the molecular formula C20H14N4 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile
PubChem CID3409911
Molecular FormulaC20H14N4
Molecular Weight310.36 g/mol
Exact Mass310.12
IUPAC Name4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C20H14N4/c21-14-15-10-12-17(13-11-15)20(16-6-2-1-3-7-16)24-19-9-5-4-8-18(19)22-23-24/h1-13,20H
InChIKeyWAWJGTAQLNCGNM-UHFFFAOYSA-N
XLogP3.94
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate
CID 3791886
1-[furan-2-yl(phenyl)methyl]benzotriazole
CID 5142470
1-[phenyl(pyridin-2-yl)methyl]benzotriazole
CID 44890324
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
2-(benzotriazol-1-yl)-N-[1-(4-cyanophenyl)ethyl]-N-ethylacetamide
CID 42953959
1-[phenoxy(phenyl)methyl]benzotriazole
CID 3778951
3-butan-2-ylbenzotriazole-5-carbonitrile
CID 134239510
1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine
CID 3726579
(2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide
CID 41096096
4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile
CID 19981453
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
CID 3750406

Frequently Asked Questions

What is the IUPAC name of 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile?
The IUPAC name of 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile (CID 3409911) is 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile.
What is the SMILES notation for 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile?
The canonical SMILES for 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile is N#Cc1ccc(C(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile?
The InChIKey is WAWJGTAQLNCGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4/c21-14-15-10-12-17(13-11-15)20(16-6-2-1-3-7-16)24-19-9-5-4-8-18(19)22-23-24/h1-13,20H.
What are the key properties of 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile?
4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile has a molecular weight of 310.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile is sourced from PubChem (CID 3409911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).