4-[(4-heptyltriazol-1-yl)methyl]benzonitrile

C17H22N4 — CID 54771789

IUPAC4-[(4-heptyltriazol-1-yl)methyl]benzonitrile
SMILESCCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C17H22N4/c1-2-3-4-5-6-7-17-14-21(20-19-17)13-16-10-8-15(12-18)9-11-16/h8-11,14H,2-7,13H2,1H3
InChIKeyMXCZTAGXFIUMPM-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.71
Rot. Bonds8

About 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile

4-[(4-heptyltriazol-1-yl)methyl]benzonitrile (PubChem CID 54771789) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-heptyltriazol-1-yl)methyl]benzonitrile
PubChem CID54771789
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-[(4-heptyltriazol-1-yl)methyl]benzonitrile
SMILESCCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C17H22N4/c1-2-3-4-5-6-7-17-14-21(20-19-17)13-16-10-8-15(12-18)9-11-16/h8-11,14H,2-7,13H2,1H3
InChIKeyMXCZTAGXFIUMPM-UHFFFAOYSA-N
XLogP3.71
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile 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

1-(4-Methylbenzyl)-4-phenyl-1 h-1,2,3-triazole
CID 14612069
1-methyl-4-phenyl-1H-1,2,3-triazole
CID 11309663
4-[(E)-2-[1-(2-fluoroethyl)triazol-4-yl]ethenyl]-N,N-dimethylaniline
CID 56949927
4-[(1H-1,2,3-Triazol-1-yl)methyl]benzonitrile
CID 14196997
N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
4-[(4-Cyanophenyl)-(triazol-1-yl)methyl]benzonitrile
CID 44421541
1-[4-[(S)-(benzylamino)-cyclohexylmethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 69925414
1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 71452494
4-[(4-Phenyl-1h-1,2,3-triazol-1-yl)methyl]benzonitrile
CID 11276968
1-Benzyl-4-phenyl-1,2,3-triazole
CID 11310894
1-Benzyl-4-hexyl-triazole
CID 54772019

Frequently Asked Questions

What is the IUPAC name of 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile (CID 54771789) is 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile is CCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is MXCZTAGXFIUMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-2-3-4-5-6-7-17-14-21(20-19-17)13-16-10-8-15(12-18)9-11-16/h8-11,14H,2-7,13H2,1H3.
What are the key properties of 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile?
4-[(4-heptyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 282.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-heptyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 54771789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).