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

C10H8FN3O2S — CID 28693221

IUPAC2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(F)c2)n1
InChIInChI=1S/C10H8FN3O2S/c11-7-3-1-2-6(4-7)9-12-10(14-13-9)17-5-8(15)16/h1-4H,5H2,(H,15,16)(H,12,13,14)
InChIKeyOOASMDLEFGQJCF-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.79
Rot. Bonds4

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

2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 28693221) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID28693221
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(F)c2)n1
InChIInChI=1S/C10H8FN3O2S/c11-7-3-1-2-6(4-7)9-12-10(14-13-9)17-5-8(15)16/h1-4H,5H2,(H,15,16)(H,12,13,14)
InChIKeyOOASMDLEFGQJCF-UHFFFAOYSA-N
XLogP1.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 28693221) is 2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OOASMDLEFGQJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c11-7-3-1-2-6(4-7)9-12-10(14-13-9)17-5-8(15)16/h1-4H,5H2,(H,15,16)(H,12,13,14).
What are the key properties of 2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 253.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28693221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).