2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H13N3O3S2 — CID 62897294

IUPAC2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1C1CCCc2sccc21
InChIInChI=1S/C12H13N3O3S2/c16-10(17)6-20-12-14-13-11(18)15(12)8-2-1-3-9-7(8)4-5-19-9/h4-5,8H,1-3,6H2,(H,13,18)(H,16,17)
InChIKeyGLLOZHONCCQVQH-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.74
Rot. Bonds4

About 2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62897294) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62897294
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1C1CCCc2sccc21
InChIInChI=1S/C12H13N3O3S2/c16-10(17)6-20-12-14-13-11(18)15(12)8-2-1-3-9-7(8)4-5-19-9/h4-5,8H,1-3,6H2,(H,13,18)(H,16,17)
InChIKeyGLLOZHONCCQVQH-UHFFFAOYSA-N
XLogP1.74
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.74
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-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62897294) is 2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1C1CCCc2sccc21.
What is the InChIKey of 2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GLLOZHONCCQVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c16-10(17)6-20-12-14-13-11(18)15(12)8-2-1-3-9-7(8)4-5-19-9/h4-5,8H,1-3,6H2,(H,13,18)(H,16,17).
What are the key properties of 2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 311.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62897294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).