5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile

C15H18N4 — CID 82203184

IUPAC5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1Cc1ccc(C)cc1
InChIInChI=1S/C15H18N4/c1-3-4-5-15-14(10-16)17-18-19(15)11-13-8-6-12(2)7-9-13/h6-9H,3-5,11H2,1-2H3
InChIKeyDGLAQOHEKNMZQR-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.85
Rot. Bonds5

About 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile

5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile (PubChem CID 82203184) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
PubChem CID82203184
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1Cc1ccc(C)cc1
InChIInChI=1S/C15H18N4/c1-3-4-5-15-14(10-16)17-18-19(15)11-13-8-6-12(2)7-9-13/h6-9H,3-5,11H2,1-2H3
InChIKeyDGLAQOHEKNMZQR-UHFFFAOYSA-N
XLogP2.85
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile 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

5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203488
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
[5-butyl-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203267
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
5-cyclopropyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203196
5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile
CID 94946186
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile (CID 82203184) is 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile is CCCCc1c(C#N)nnn1Cc1ccc(C)cc1.
What is the InChIKey of 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile?
The InChIKey is DGLAQOHEKNMZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-3-4-5-15-14(10-16)17-18-19(15)11-13-8-6-12(2)7-9-13/h6-9H,3-5,11H2,1-2H3.
What are the key properties of 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile?
5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile has a molecular weight of 254.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82203184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).