3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole

C8H14BrN3S — CID 64999958

IUPAC3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC(C)(C)CBr
InChIInChI=1S/C8H14BrN3S/c1-8(2,4-9)5-13-7-11-10-6-12(7)3/h6H,4-5H2,1-3H3
InChIKeyUJQCYBXLJDGGQU-UHFFFAOYSA-N
MW264.19 g/mol
LogP2.33
Rot. Bonds4

About 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole

3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 64999958) has the molecular formula C8H14BrN3S and a molecular weight of 264.19 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole
PubChem CID64999958
Molecular FormulaC8H14BrN3S
Molecular Weight264.19 g/mol
Exact Mass263.01
IUPAC Name3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC(C)(C)CBr
InChIInChI=1S/C8H14BrN3S/c1-8(2,4-9)5-13-7-11-10-6-12(7)3/h6H,4-5H2,1-3H3
InChIKeyUJQCYBXLJDGGQU-UHFFFAOYSA-N
XLogP2.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole (CID 64999958) is 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole is Cn1cnnc1SCC(C)(C)CBr.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is UJQCYBXLJDGGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3S/c1-8(2,4-9)5-13-7-11-10-6-12(7)3/h6H,4-5H2,1-3H3.
What are the key properties of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole?
3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 264.19 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 64999958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).