2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H11N3O3S2 — CID 55130069

IUPAC2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(c1ccsc1)n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C10H11N3O3S2/c1-6(7-2-3-17-4-7)13-9(16)11-12-10(13)18-5-8(14)15/h2-4,6H,5H2,1H3,(H,11,16)(H,14,15)
InChIKeyRZWOUIUHMBBJCB-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.42
Rot. Bonds5

About 2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 55130069) has the molecular formula C10H11N3O3S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID55130069
Molecular FormulaC10H11N3O3S2
Molecular Weight285.35 g/mol
Exact Mass285.02
IUPAC Name2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(c1ccsc1)n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C10H11N3O3S2/c1-6(7-2-3-17-4-7)13-9(16)11-12-10(13)18-5-8(14)15/h2-4,6H,5H2,1H3,(H,11,16)(H,14,15)
InChIKeyRZWOUIUHMBBJCB-UHFFFAOYSA-N
XLogP1.42
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.42
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-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 55130069) is 2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(c1ccsc1)n1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RZWOUIUHMBBJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S2/c1-6(7-2-3-17-4-7)13-9(16)11-12-10(13)18-5-8(14)15/h2-4,6H,5H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55130069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).