2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide

C9H16N4OS — CID 23459217

IUPAC2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide
SMILESCCCCn1c(CC(=O)NC)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-3-4-5-13-7(6-8(14)10-2)11-12-9(13)15/h3-6H2,1-2H3,(H,10,14)(H,12,15)
InChIKeyKUFAXULEXXVOKU-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.03
Rot. Bonds5

About 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide

2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide (PubChem CID 23459217) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide
PubChem CID23459217
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide
SMILESCCCCn1c(CC(=O)NC)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-3-4-5-13-7(6-8(14)10-2)11-12-9(13)15/h3-6H2,1-2H3,(H,10,14)(H,12,15)
InChIKeyKUFAXULEXXVOKU-UHFFFAOYSA-N
XLogP1.03
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide?
The IUPAC name of 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide (CID 23459217) is 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide is CCCCn1c(CC(=O)NC)n[nH]c1=S.
What is the InChIKey of 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide?
The InChIKey is KUFAXULEXXVOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-3-4-5-13-7(6-8(14)10-2)11-12-9(13)15/h3-6H2,1-2H3,(H,10,14)(H,12,15).
What are the key properties of 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide?
2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide has a molecular weight of 228.32 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide is sourced from PubChem (CID 23459217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).