2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H11N3O2S2 — CID 79217398

IUPAC2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(C2Cc3ccccc3S2)n1
InChIInChI=1S/C12H11N3O2S2/c16-10(17)6-18-12-13-11(14-15-12)9-5-7-3-1-2-4-8(7)19-9/h1-4,9H,5-6H2,(H,16,17)(H,13,14,15)
InChIKeyOQTZNJFSUVQCTI-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.37
Rot. Bonds4

About 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79217398) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79217398
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(C2Cc3ccccc3S2)n1
InChIInChI=1S/C12H11N3O2S2/c16-10(17)6-18-12-13-11(14-15-12)9-5-7-3-1-2-4-8(7)19-9/h1-4,9H,5-6H2,(H,16,17)(H,13,14,15)
InChIKeyOQTZNJFSUVQCTI-UHFFFAOYSA-N
XLogP2.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79217398) is 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(C2Cc3ccccc3S2)n1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OQTZNJFSUVQCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c16-10(17)6-18-12-13-11(14-15-12)9-5-7-3-1-2-4-8(7)19-9/h1-4,9H,5-6H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79217398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).