3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole

C9H16BrN3S — CID 65011831

IUPAC3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCC(C)C(CBr)CSc1nncn1C
InChIInChI=1S/C9H16BrN3S/c1-7(2)8(4-10)5-14-9-12-11-6-13(9)3/h6-8H,4-5H2,1-3H3
InChIKeyANAIZAACKSKBMI-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.57
Rot. Bonds5

About 3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole

3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 65011831) has the molecular formula C9H16BrN3S and a molecular weight of 278.22 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole
PubChem CID65011831
Molecular FormulaC9H16BrN3S
Molecular Weight278.22 g/mol
Exact Mass277.02
IUPAC Name3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCC(C)C(CBr)CSc1nncn1C
InChIInChI=1S/C9H16BrN3S/c1-7(2)8(4-10)5-14-9-12-11-6-13(9)3/h6-8H,4-5H2,1-3H3
InChIKeyANAIZAACKSKBMI-UHFFFAOYSA-N
XLogP2.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.57
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-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole (CID 65011831) is 3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole is CC(C)C(CBr)CSc1nncn1C.
What is the InChIKey of 3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is ANAIZAACKSKBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3S/c1-7(2)8(4-10)5-14-9-12-11-6-13(9)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole?
3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 278.22 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 65011831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).