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

C7H12N4OS — CID 60864323

IUPAC4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCc1n[nH]c(=S)n1CCCC(N)=O
InChIInChI=1S/C7H12N4OS/c1-5-9-10-7(13)11(5)4-2-3-6(8)12/h2-4H2,1H3,(H2,8,12)(H,10,13)
InChIKeyCEVUFEQUUPZRIV-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.51
Rot. Bonds4

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

4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (PubChem CID 60864323) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
PubChem CID60864323
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCc1n[nH]c(=S)n1CCCC(N)=O
InChIInChI=1S/C7H12N4OS/c1-5-9-10-7(13)11(5)4-2-3-6(8)12/h2-4H2,1H3,(H2,8,12)(H,10,13)
InChIKeyCEVUFEQUUPZRIV-UHFFFAOYSA-N
XLogP0.51
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.51
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-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (CID 60864323) is 4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is Cc1n[nH]c(=S)n1CCCC(N)=O.
What is the InChIKey of 4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The InChIKey is CEVUFEQUUPZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-5-9-10-7(13)11(5)4-2-3-6(8)12/h2-4H2,1H3,(H2,8,12)(H,10,13).
What are the key properties of 4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide has a molecular weight of 200.27 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 60864323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).