2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C12H16N4O2S2 — CID 2650371

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCn1c(SCC(=O)NCc2cccs2)n[nH]c1=O
InChIInChI=1S/C12H16N4O2S2/c1-2-5-16-11(18)14-15-12(16)20-8-10(17)13-7-9-4-3-6-19-9/h3-4,6H,2,5,7-8H2,1H3,(H,13,17)(H,14,18)
InChIKeyKLCNHRDFXLZNHE-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.45
Rot. Bonds7

About 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 2650371) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID2650371
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCn1c(SCC(=O)NCc2cccs2)n[nH]c1=O
InChIInChI=1S/C12H16N4O2S2/c1-2-5-16-11(18)14-15-12(16)20-8-10(17)13-7-9-4-3-6-19-9/h3-4,6H,2,5,7-8H2,1H3,(H,13,17)(H,14,18)
InChIKeyKLCNHRDFXLZNHE-UHFFFAOYSA-N
XLogP1.45
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 2650371) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is CCCn1c(SCC(=O)NCc2cccs2)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KLCNHRDFXLZNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-2-5-16-11(18)14-15-12(16)20-8-10(17)13-7-9-4-3-6-19-9/h3-4,6H,2,5,7-8H2,1H3,(H,13,17)(H,14,18).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 312.42 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 2650371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).