4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide

C6H10N4OS — CID 107410514

IUPAC4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide
SMILESNC(=S)CCCn1cn[nH]c1=O
InChIInChI=1S/C6H10N4OS/c7-5(12)2-1-3-10-4-8-9-6(10)11/h4H,1-3H2,(H2,7,12)(H,9,11)
InChIKeyTZMOJOZPJCVFNY-UHFFFAOYSA-N
MW186.24 g/mol
LogP-0.36
Rot. Bonds4

About 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide

4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide (PubChem CID 107410514) has the molecular formula C6H10N4OS and a molecular weight of 186.24 g/mol. Its IUPAC name is 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide.

Molecular Properties

Compound Name4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide
PubChem CID107410514
Molecular FormulaC6H10N4OS
Molecular Weight186.24 g/mol
Exact Mass186.06
IUPAC Name4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide
SMILESNC(=S)CCCn1cn[nH]c1=O
InChIInChI=1S/C6H10N4OS/c7-5(12)2-1-3-10-4-8-9-6(10)11/h4H,1-3H2,(H2,7,12)(H,9,11)
InChIKeyTZMOJOZPJCVFNY-UHFFFAOYSA-N
XLogP-0.36
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 5-0.36
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 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide?
The IUPAC name of 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide (CID 107410514) is 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide.
What is the SMILES notation for 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide?
The canonical SMILES for 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide is NC(=S)CCCn1cn[nH]c1=O.
What is the InChIKey of 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide?
The InChIKey is TZMOJOZPJCVFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4OS/c7-5(12)2-1-3-10-4-8-9-6(10)11/h4H,1-3H2,(H2,7,12)(H,9,11).
What are the key properties of 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide?
4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide has a molecular weight of 186.24 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanethioamide is sourced from PubChem (CID 107410514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).