2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C7H12N4OS — CID 28878502

IUPAC2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(N)=O
InChIInChI=1S/C7H12N4OS/c1-2-3-6-9-10-7(13)11(6)4-5(8)12/h2-4H2,1H3,(H2,8,12)(H,10,13)
InChIKeyRMIXGNFYIGVLRZ-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.38
Rot. Bonds4

About 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 28878502) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID28878502
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(N)=O
InChIInChI=1S/C7H12N4OS/c1-2-3-6-9-10-7(13)11(6)4-5(8)12/h2-4H2,1H3,(H2,8,12)(H,10,13)
InChIKeyRMIXGNFYIGVLRZ-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
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-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 28878502) is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(N)=O.
What is the InChIKey of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is RMIXGNFYIGVLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-2-3-6-9-10-7(13)11(6)4-5(8)12/h2-4H2,1H3,(H2,8,12)(H,10,13).
What are the key properties of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 200.27 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 28878502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).