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

C6H10N4OS — CID 131110987

IUPAC2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCCC(C(N)=O)n1cn[nH]c1=S
InChIInChI=1S/C6H10N4OS/c1-2-4(5(7)11)10-3-8-9-6(10)12/h3-4H,2H2,1H3,(H2,7,11)(H,9,12)
InChIKeyKVGCVDLMSVVATF-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.38
Rot. Bonds3

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

2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (PubChem CID 131110987) has the molecular formula C6H10N4OS and a molecular weight of 186.24 g/mol. Its IUPAC name is 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
PubChem CID131110987
Molecular FormulaC6H10N4OS
Molecular Weight186.24 g/mol
Exact Mass186.06
IUPAC Name2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCCC(C(N)=O)n1cn[nH]c1=S
InChIInChI=1S/C6H10N4OS/c1-2-4(5(7)11)10-3-8-9-6(10)12/h3-4H,2H2,1H3,(H2,7,11)(H,9,12)
InChIKeyKVGCVDLMSVVATF-UHFFFAOYSA-N
XLogP0.38
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.38
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-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (CID 131110987) is 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is CCC(C(N)=O)n1cn[nH]c1=S.
What is the InChIKey of 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The InChIKey is KVGCVDLMSVVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4OS/c1-2-4(5(7)11)10-3-8-9-6(10)12/h3-4H,2H2,1H3,(H2,7,11)(H,9,12).
What are the key properties of 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide has a molecular weight of 186.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 131110987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).