3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole

C13H14BrN3 — CID 115399263

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(CBr)n2C2CC2)c1
InChIInChI=1S/C13H14BrN3/c1-9-3-2-4-10(7-9)13-16-15-12(8-14)17(13)11-5-6-11/h2-4,7,11H,5-6,8H2,1H3
InChIKeyUWHAQSJYSBKXTA-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.48
Rot. Bonds3

About 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole (PubChem CID 115399263) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
PubChem CID115399263
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(CBr)n2C2CC2)c1
InChIInChI=1S/C13H14BrN3/c1-9-3-2-4-10(7-9)13-16-15-12(8-14)17(13)11-5-6-11/h2-4,7,11H,5-6,8H2,1H3
InChIKeyUWHAQSJYSBKXTA-UHFFFAOYSA-N
XLogP3.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole 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 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole (CID 115399263) is 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(CBr)n2C2CC2)c1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is UWHAQSJYSBKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c1-9-3-2-4-10(7-9)13-16-15-12(8-14)17(13)11-5-6-11/h2-4,7,11H,5-6,8H2,1H3.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 292.18 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 115399263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).