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

C9H16N4OS — CID 60864508

IUPAC4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCC(C)c1n[nH]c(=S)n1CCCC(N)=O
InChIInChI=1S/C9H16N4OS/c1-6(2)8-11-12-9(15)13(8)5-3-4-7(10)14/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,15)
InChIKeyLMCFMVNHKWDEHP-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.33
Rot. Bonds5

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

4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (PubChem CID 60864508) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
PubChem CID60864508
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCC(C)c1n[nH]c(=S)n1CCCC(N)=O
InChIInChI=1S/C9H16N4OS/c1-6(2)8-11-12-9(15)13(8)5-3-4-7(10)14/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,15)
InChIKeyLMCFMVNHKWDEHP-UHFFFAOYSA-N
XLogP1.33
TPSA76.70 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 ≤ 51.33
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-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (CID 60864508) is 4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is CC(C)c1n[nH]c(=S)n1CCCC(N)=O.
What is the InChIKey of 4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The InChIKey is LMCFMVNHKWDEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-6(2)8-11-12-9(15)13(8)5-3-4-7(10)14/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,15).
What are the key properties of 4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide has a molecular weight of 228.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 60864508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).