[4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine

C17H17ClN4 — CID 94963163

IUPAC[4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine
SMILESCc1cc(-c2cnnn2Cc2ccc(CN)cc2)ccc1Cl
InChIInChI=1S/C17H17ClN4/c1-12-8-15(6-7-16(12)18)17-10-20-21-22(17)11-14-4-2-13(9-19)3-5-14/h2-8,10H,9,11,19H2,1H3
InChIKeyIIGYVEWAKJYKSB-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.41
Rot. Bonds4

About [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine

[4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine (PubChem CID 94963163) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine
PubChem CID94963163
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name[4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine
SMILESCc1cc(-c2cnnn2Cc2ccc(CN)cc2)ccc1Cl
InChIInChI=1S/C17H17ClN4/c1-12-8-15(6-7-16(12)18)17-10-20-21-22(17)11-14-4-2-13(9-19)3-5-14/h2-8,10H,9,11,19H2,1H3
InChIKeyIIGYVEWAKJYKSB-UHFFFAOYSA-N
XLogP3.41
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine?
The IUPAC name of [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine (CID 94963163) is [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine.
What is the SMILES notation for [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine?
The canonical SMILES for [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine is Cc1cc(-c2cnnn2Cc2ccc(CN)cc2)ccc1Cl.
What is the InChIKey of [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine?
The InChIKey is IIGYVEWAKJYKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c1-12-8-15(6-7-16(12)18)17-10-20-21-22(17)11-14-4-2-13(9-19)3-5-14/h2-8,10H,9,11,19H2,1H3.
What are the key properties of [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine?
[4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine has a molecular weight of 312.80 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 94963163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).