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

C13H18N4O2S2 — CID 8950747

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCCCn1c(SCC(=O)NCCc2cccs2)n[nH]c1=O
InChIInChI=1S/C13H18N4O2S2/c1-2-7-17-12(19)15-16-13(17)21-9-11(18)14-6-5-10-4-3-8-20-10/h3-4,8H,2,5-7,9H2,1H3,(H,14,18)(H,15,19)
InChIKeyVLJYPTSPYGRPKU-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.49
Rot. Bonds8

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

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 8950747) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID8950747
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCCCn1c(SCC(=O)NCCc2cccs2)n[nH]c1=O
InChIInChI=1S/C13H18N4O2S2/c1-2-7-17-12(19)15-16-13(17)21-9-11(18)14-6-5-10-4-3-8-20-10/h3-4,8H,2,5-7,9H2,1H3,(H,14,18)(H,15,19)
InChIKeyVLJYPTSPYGRPKU-UHFFFAOYSA-N
XLogP1.49
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-acetyl-5-(2-thienyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 3677334
N-prop-2-enyl-N-(2-thiophen-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)acetamide
CID 90675469
N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 47106457
2-[(2-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 51074869
2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 137086701
N,N-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17435259
N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide
CID 638894
N-(2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)acetamide
CID 11748407
4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one
CID 146196047
N-[(2R)-3-acetyl-2-thiophen-2-yl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 902635
N-[(2S)-3-acetyl-2-thiophen-2-yl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 902636
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2650371

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (CID 8950747) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide is CCCn1c(SCC(=O)NCCc2cccs2)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is VLJYPTSPYGRPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-2-7-17-12(19)15-16-13(17)21-9-11(18)14-6-5-10-4-3-8-20-10/h3-4,8H,2,5-7,9H2,1H3,(H,14,18)(H,15,19).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 326.45 g/mol, XLogP of 1.49, 8 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-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 8950747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).