1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole

C10H10BrN3 — CID 107085675

IUPAC1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
SMILESCc1cc(-n2cncn2)ccc1CBr
InChIInChI=1S/C10H10BrN3/c1-8-4-10(3-2-9(8)5-11)14-7-12-6-13-14/h2-4,6-7H,5H2,1H3
InChIKeyGLEISYGYOGSTOW-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.47
Rot. Bonds2

About 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole

1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole (PubChem CID 107085675) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
PubChem CID107085675
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
SMILESCc1cc(-n2cncn2)ccc1CBr
InChIInChI=1S/C10H10BrN3/c1-8-4-10(3-2-9(8)5-11)14-7-12-6-13-14/h2-4,6-7H,5H2,1H3
InChIKeyGLEISYGYOGSTOW-UHFFFAOYSA-N
XLogP2.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.47
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-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107085676
[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 107275092
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114060882
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114060881
1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine
CID 114061017
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119237737
3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
CID 87011517
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
N-(1-amino-2,3-dimethylbutan-2-yl)-2-methyl-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119609078
2-(2-oxo-1-pyridinyl)ethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 71988167

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole (CID 107085675) is 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole is Cc1cc(-n2cncn2)ccc1CBr.
What is the InChIKey of 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole?
The InChIKey is GLEISYGYOGSTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c1-8-4-10(3-2-9(8)5-11)14-7-12-6-13-14/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole?
1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole has a molecular weight of 252.12 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole is sourced from PubChem (CID 107085675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).