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

C13H18N4O2S2 — CID 7455503

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@@H](C)c2cccs2)n[nH]c1=O
InChIInChI=1S/C13H18N4O2S2/c1-3-6-17-12(19)15-16-13(17)21-8-11(18)14-9(2)10-5-4-7-20-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,18)(H,15,19)/t9-/m0/s1
InChIKeyXZCFTQSDVVCNFJ-VIFPVBQESA-N
MW326.45 g/mol
LogP2.01
Rot. Bonds7

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

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide (PubChem CID 7455503) 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-[(1S)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
PubChem CID7455503
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-[(1S)-1-thiophen-2-ylethyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@@H](C)c2cccs2)n[nH]c1=O
InChIInChI=1S/C13H18N4O2S2/c1-3-6-17-12(19)15-16-13(17)21-8-11(18)14-9(2)10-5-4-7-20-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,18)(H,15,19)/t9-/m0/s1
InChIKeyXZCFTQSDVVCNFJ-VIFPVBQESA-N
XLogP2.01
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.01
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-[(1S)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide (CID 7455503) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide is CCCn1c(SCC(=O)N[C@@H](C)c2cccs2)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is XZCFTQSDVVCNFJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-3-6-17-12(19)15-16-13(17)21-8-11(18)14-9(2)10-5-4-7-20-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,18)(H,15,19)/t9-/m0/s1.
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 326.45 g/mol, XLogP of 2.01, 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-[(1S)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 7455503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).