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

C10H18BrN3S — CID 64998426

IUPAC3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCCC(CC)(CBr)CSc1nncn1C
InChIInChI=1S/C10H18BrN3S/c1-4-10(5-2,6-11)7-15-9-13-12-8-14(9)3/h8H,4-7H2,1-3H3
InChIKeyZBMZSAUADCOVOK-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.11
Rot. Bonds6

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

3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 64998426) has the molecular formula C10H18BrN3S and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole
PubChem CID64998426
Molecular FormulaC10H18BrN3S
Molecular Weight292.25 g/mol
Exact Mass291.04
IUPAC Name3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCCC(CC)(CBr)CSc1nncn1C
InChIInChI=1S/C10H18BrN3S/c1-4-10(5-2,6-11)7-15-9-13-12-8-14(9)3/h8H,4-7H2,1-3H3
InChIKeyZBMZSAUADCOVOK-UHFFFAOYSA-N
XLogP3.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.11
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)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole (CID 64998426) is 3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole is CCC(CC)(CBr)CSc1nncn1C.
What is the InChIKey of 3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is ZBMZSAUADCOVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3S/c1-4-10(5-2,6-11)7-15-9-13-12-8-14(9)3/h8H,4-7H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole?
3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 292.25 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 64998426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).