3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid

C11H8FN3O4S — CID 71554719

IUPAC3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C11H8FN3O4S/c12-7-2-1-5(10(18)19)3-6(7)9-13-11(15-14-9)20-4-8(16)17/h1-3H,4H2,(H,16,17)(H,18,19)(H,13,14,15)
InChIKeyYPSXSVOBNISUHY-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.49
Rot. Bonds5

About 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid

3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid (PubChem CID 71554719) has the molecular formula C11H8FN3O4S and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid
PubChem CID71554719
Molecular FormulaC11H8FN3O4S
Molecular Weight297.27 g/mol
Exact Mass297.02
IUPAC Name3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C11H8FN3O4S/c12-7-2-1-5(10(18)19)3-6(7)9-13-11(15-14-9)20-4-8(16)17/h1-3H,4H2,(H,16,17)(H,18,19)(H,13,14,15)
InChIKeyYPSXSVOBNISUHY-UHFFFAOYSA-N
XLogP1.49
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid (CID 71554719) is 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid is O=C(O)CSc1n[nH]c(-c2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid?
The InChIKey is YPSXSVOBNISUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4S/c12-7-2-1-5(10(18)19)3-6(7)9-13-11(15-14-9)20-4-8(16)17/h1-3H,4H2,(H,16,17)(H,18,19)(H,13,14,15).
What are the key properties of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid?
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 71554719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).