4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline

C16H16N4 — CID 61360359

IUPAC4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(Cc2ccc(N)cc2)n1-c1ccccc1
InChIInChI=1S/C16H16N4/c1-12-18-19-16(11-13-7-9-14(17)10-8-13)20(12)15-5-3-2-4-6-15/h2-10H,11,17H2,1H3
InChIKeyXASLRYVVXWVJTQ-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.75
Rot. Bonds3

About 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline

4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 61360359) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID61360359
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(Cc2ccc(N)cc2)n1-c1ccccc1
InChIInChI=1S/C16H16N4/c1-12-18-19-16(11-13-7-9-14(17)10-8-13)20(12)15-5-3-2-4-6-15/h2-10H,11,17H2,1H3
InChIKeyXASLRYVVXWVJTQ-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline 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-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline (CID 61360359) is 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline is Cc1nnc(Cc2ccc(N)cc2)n1-c1ccccc1.
What is the InChIKey of 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is XASLRYVVXWVJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-12-18-19-16(11-13-7-9-14(17)10-8-13)20(12)15-5-3-2-4-6-15/h2-10H,11,17H2,1H3.
What are the key properties of 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline?
4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 264.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 61360359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).