2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C9H16N4OS — CID 54298119

IUPAC2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCCCn1cnnc1SCC(=O)NC
InChIInChI=1S/C9H16N4OS/c1-3-4-5-13-7-11-12-9(13)15-6-8(14)10-2/h7H,3-6H2,1-2H3,(H,10,14)
InChIKeySCFGRUMSRZBNDF-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.92
Rot. Bonds6

About 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 54298119) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID54298119
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCCCn1cnnc1SCC(=O)NC
InChIInChI=1S/C9H16N4OS/c1-3-4-5-13-7-11-12-9(13)15-6-8(14)10-2/h7H,3-6H2,1-2H3,(H,10,14)
InChIKeySCFGRUMSRZBNDF-UHFFFAOYSA-N
XLogP0.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 54298119) is 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCCCn1cnnc1SCC(=O)NC.
What is the InChIKey of 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is SCFGRUMSRZBNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-3-4-5-13-7-11-12-9(13)15-6-8(14)10-2/h7H,3-6H2,1-2H3,(H,10,14).
What are the key properties of 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 228.32 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 54298119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).