3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide

C7H12N4OS — CID 106346220

IUPAC3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCC(C)C(C(N)=O)n1cn[nH]c1=S
InChIInChI=1S/C7H12N4OS/c1-4(2)5(6(8)12)11-3-9-10-7(11)13/h3-5H,1-2H3,(H2,8,12)(H,10,13)
InChIKeyFKQNQAVYGHRHRN-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.62
Rot. Bonds3

About 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide

3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (PubChem CID 106346220) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
PubChem CID106346220
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCC(C)C(C(N)=O)n1cn[nH]c1=S
InChIInChI=1S/C7H12N4OS/c1-4(2)5(6(8)12)11-3-9-10-7(11)13/h3-5H,1-2H3,(H2,8,12)(H,10,13)
InChIKeyFKQNQAVYGHRHRN-UHFFFAOYSA-N
XLogP0.62
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.62
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 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (CID 106346220) is 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is CC(C)C(C(N)=O)n1cn[nH]c1=S.
What is the InChIKey of 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The InChIKey is FKQNQAVYGHRHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-4(2)5(6(8)12)11-3-9-10-7(11)13/h3-5H,1-2H3,(H2,8,12)(H,10,13).
What are the key properties of 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide has a molecular weight of 200.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 106346220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).