1-(1-bromo-2-phenylethyl)-1,2,4-triazole

C10H10BrN3 — CID 174890363

IUPAC1-(1-bromo-2-phenylethyl)-1,2,4-triazole
SMILESBrC(Cc1ccccc1)n1cncn1
InChIInChI=1S/C10H10BrN3/c11-10(14-8-12-7-13-14)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2
InChIKeySZPQFCDEVRUMRG-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.41
Rot. Bonds3

About 1-(1-bromo-2-phenylethyl)-1,2,4-triazole

1-(1-bromo-2-phenylethyl)-1,2,4-triazole (PubChem CID 174890363) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 1-(1-bromo-2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-bromo-2-phenylethyl)-1,2,4-triazole
PubChem CID174890363
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name1-(1-bromo-2-phenylethyl)-1,2,4-triazole
SMILESBrC(Cc1ccccc1)n1cncn1
InChIInChI=1S/C10H10BrN3/c11-10(14-8-12-7-13-14)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2
InChIKeySZPQFCDEVRUMRG-UHFFFAOYSA-N
XLogP2.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole
CID 19792208
1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 13259212
1-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19849797
1-(2-ethyl-1-phenylbutyl)-1,2,4-triazole
CID 140995716
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
1-[(R)-phenyl-(4-phenylphenyl)methyl]-1,2,4-triazole
CID 7429146
(3-bromo-2,4-dimethylpentyl)benzene
CID 79298231
1-[cyclopropyl-(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole
CID 72705832
(1R)-1-bromo-2-phenylethanamine
CID 164702405
1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
CID 666101
4-(3-methoxyphenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol
CID 15477789
(2S,3S)-1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 7101972

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 1-(1-bromo-2-phenylethyl)-1,2,4-triazole (CID 174890363) is 1-(1-bromo-2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(1-bromo-2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 1-(1-bromo-2-phenylethyl)-1,2,4-triazole is BrC(Cc1ccccc1)n1cncn1.
What is the InChIKey of 1-(1-bromo-2-phenylethyl)-1,2,4-triazole?
The InChIKey is SZPQFCDEVRUMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c11-10(14-8-12-7-13-14)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2.
What are the key properties of 1-(1-bromo-2-phenylethyl)-1,2,4-triazole?
1-(1-bromo-2-phenylethyl)-1,2,4-triazole has a molecular weight of 252.12 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 174890363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).