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

C12H22BrN3 — CID 115400104

IUPAC3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CBr)nnc1C(C)C(C)C
InChIInChI=1S/C12H22BrN3/c1-8(2)7-16-11(6-13)14-15-12(16)10(5)9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyNLYHNXCDXUITPA-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.59
Rot. Bonds5

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

3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115400104) has the molecular formula C12H22BrN3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115400104
Molecular FormulaC12H22BrN3
Molecular Weight288.23 g/mol
Exact Mass287.10
IUPAC Name3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CBr)nnc1C(C)C(C)C
InChIInChI=1S/C12H22BrN3/c1-8(2)7-16-11(6-13)14-15-12(16)10(5)9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyNLYHNXCDXUITPA-UHFFFAOYSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.59
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)-5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400084
3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole
CID 115399412
3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 106829451
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400132
3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 115399043
3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302600
3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
CID 104523057
3-(bromomethyl)-5-(2-chloro-6-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400069
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
3-(bromomethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115400112
3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115399568
3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400137

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115400104) is 3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CBr)nnc1C(C)C(C)C.
What is the InChIKey of 3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is NLYHNXCDXUITPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3/c1-8(2)7-16-11(6-13)14-15-12(16)10(5)9(3)4/h8-10H,6-7H2,1-5H3.
What are the key properties of 3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 288.23 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115400104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).