4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole

C13H16BrN3O — CID 114252887

IUPAC4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole
SMILESCCC(Br)c1cn(-c2cc(OC)ccc2C)nn1
InChIInChI=1S/C13H16BrN3O/c1-4-11(14)12-8-17(16-15-12)13-7-10(18-3)6-5-9(13)2/h5-8,11H,4H2,1-3H3
InChIKeyFEDBZPQVXXOBRX-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.43
Rot. Bonds4

About 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole

4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole (PubChem CID 114252887) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole.

Molecular Properties

Compound Name4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole
PubChem CID114252887
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole
SMILESCCC(Br)c1cn(-c2cc(OC)ccc2C)nn1
InChIInChI=1S/C13H16BrN3O/c1-4-11(14)12-8-17(16-15-12)13-7-10(18-3)6-5-9(13)2/h5-8,11H,4H2,1-3H3
InChIKeyFEDBZPQVXXOBRX-UHFFFAOYSA-N
XLogP3.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole 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

1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 106227192
1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
CID 102855060
4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole
CID 113482816
1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine
CID 114419370
1-(1-bromopropyl)-4-methoxy-2-methylbenzene
CID 61097886
4-(1-bromoethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444422
1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine
CID 106226787
3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline
CID 82369886
1-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)triazole
CID 161465182
1-(2-bromo-5-methoxyphenyl)triazol-4-amine
CID 79508207
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole
CID 107590389
4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole
CID 62401920

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole?
The IUPAC name of 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole (CID 114252887) is 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole.
What is the SMILES notation for 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole?
The canonical SMILES for 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole is CCC(Br)c1cn(-c2cc(OC)ccc2C)nn1.
What is the InChIKey of 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole?
The InChIKey is FEDBZPQVXXOBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-4-11(14)12-8-17(16-15-12)13-7-10(18-3)6-5-9(13)2/h5-8,11H,4H2,1-3H3.
What are the key properties of 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole?
4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole has a molecular weight of 310.20 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole is sourced from PubChem (CID 114252887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).