5-(3-bromobutyl)-1-phenyltriazole

C12H14BrN3 — CID 114690605

IUPAC5-(3-bromobutyl)-1-phenyltriazole
SMILESCC(Br)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C12H14BrN3/c1-10(13)7-8-12-9-14-15-16(12)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyPCRHAANLCSDGBD-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.98
Rot. Bonds4

About 5-(3-bromobutyl)-1-phenyltriazole

5-(3-bromobutyl)-1-phenyltriazole (PubChem CID 114690605) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 5-(3-bromobutyl)-1-phenyltriazole.

Molecular Properties

Compound Name5-(3-bromobutyl)-1-phenyltriazole
PubChem CID114690605
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name5-(3-bromobutyl)-1-phenyltriazole
SMILESCC(Br)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C12H14BrN3/c1-10(13)7-8-12-9-14-15-16(12)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyPCRHAANLCSDGBD-UHFFFAOYSA-N
XLogP2.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-bromobutyl)-1-phenyltriazole 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-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole
CID 114690627
5-(3-bromo-3-phenylpropyl)-1-phenyltriazole
CID 114690630
5-(3-chloro-4-methylpentyl)-1-phenyltriazole
CID 114690591
1-(3-phenyltriazol-4-yl)pentan-3-ol
CID 114690535
4-methyl-1-(3-phenyltriazol-4-yl)-N-propylpentan-3-amine
CID 114690410
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
2-(3-phenyltriazol-4-yl)ethanol
CID 24754561
1-(3-phenyltriazol-4-yl)hexan-3-one
CID 114690267
N,2-dimethyl-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690435
2-methyl-3-(3-phenyltriazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 114690443
1-phenyl-3-(3-phenyltriazol-4-yl)propan-1-one
CID 46890245
2-(3-phenyltriazol-4-yl)acetaldehyde
CID 114690061

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromobutyl)-1-phenyltriazole?
The IUPAC name of 5-(3-bromobutyl)-1-phenyltriazole (CID 114690605) is 5-(3-bromobutyl)-1-phenyltriazole.
What is the SMILES notation for 5-(3-bromobutyl)-1-phenyltriazole?
The canonical SMILES for 5-(3-bromobutyl)-1-phenyltriazole is CC(Br)CCc1cnnn1-c1ccccc1.
What is the InChIKey of 5-(3-bromobutyl)-1-phenyltriazole?
The InChIKey is PCRHAANLCSDGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-10(13)7-8-12-9-14-15-16(12)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 5-(3-bromobutyl)-1-phenyltriazole?
5-(3-bromobutyl)-1-phenyltriazole has a molecular weight of 280.17 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromobutyl)-1-phenyltriazole is sourced from PubChem (CID 114690605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).