N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine

C13H16N4 — CID 115277894

IUPACN-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(-c2ccccc2)nn1C
InChIInChI=1S/C13H16N4/c1-3-9-14-10-12-15-13(16-17(12)2)11-7-5-4-6-8-11/h3-8,14H,1,9-10H2,2H3
InChIKeySPFWGZJKQMMSBE-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.76
Rot. Bonds5

About N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine

N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine (PubChem CID 115277894) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
PubChem CID115277894
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC NameN-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(-c2ccccc2)nn1C
InChIInChI=1S/C13H16N4/c1-3-9-14-10-12-15-13(16-17(12)2)11-7-5-4-6-8-11/h3-8,14H,1,9-10H2,2H3
InChIKeySPFWGZJKQMMSBE-UHFFFAOYSA-N
XLogP1.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine 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 N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine (CID 115277894) is N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine is C=CCNCc1nc(-c2ccccc2)nn1C.
What is the InChIKey of N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
The InChIKey is SPFWGZJKQMMSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-3-9-14-10-12-15-13(16-17(12)2)11-7-5-4-6-8-11/h3-8,14H,1,9-10H2,2H3.
What are the key properties of N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine?
N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine has a molecular weight of 228.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115277894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).