3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole

C15H20BrN3 — CID 115400132

IUPAC3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CBr)n2CC(C)C)cc1C
InChIInChI=1S/C15H20BrN3/c1-10(2)9-19-14(8-16)17-18-15(19)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3
InChIKeyZJBUHIZRTGHDGB-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.11
Rot. Bonds4

About 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115400132) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115400132
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CBr)n2CC(C)C)cc1C
InChIInChI=1S/C15H20BrN3/c1-10(2)9-19-14(8-16)17-18-15(19)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3
InChIKeyZJBUHIZRTGHDGB-UHFFFAOYSA-N
XLogP4.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.11
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

3-(bromomethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115400112
3-(chloromethyl)-5-(3-chloro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398606
3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398693
3-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301392
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500
3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302600
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 113302555
3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398556
[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 107995965
3-(bromomethyl)-5-(2-chloro-6-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400069
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115400132) is 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is Cc1ccc(-c2nnc(CBr)n2CC(C)C)cc1C.
What is the InChIKey of 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is ZJBUHIZRTGHDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-10(2)9-19-14(8-16)17-18-15(19)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 322.25 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115400132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).