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

C11H9N3O4S — CID 71554930

IUPAC3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C11H9N3O4S/c15-8(16)5-19-11-12-9(13-14-11)6-2-1-3-7(4-6)10(17)18/h1-4H,5H2,(H,15,16)(H,17,18)(H,12,13,14)
InChIKeyPXUGRUSPWWHRNZ-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.35
Rot. Bonds5

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

3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid (PubChem CID 71554930) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid
PubChem CID71554930
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C11H9N3O4S/c15-8(16)5-19-11-12-9(13-14-11)6-2-1-3-7(4-6)10(17)18/h1-4H,5H2,(H,15,16)(H,17,18)(H,12,13,14)
InChIKeyPXUGRUSPWWHRNZ-UHFFFAOYSA-N
XLogP1.35
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.35
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]benzoic acid?
The IUPAC name of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid (CID 71554930) is 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid is O=C(O)CSc1n[nH]c(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid?
The InChIKey is PXUGRUSPWWHRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c15-8(16)5-19-11-12-9(13-14-11)6-2-1-3-7(4-6)10(17)18/h1-4H,5H2,(H,15,16)(H,17,18)(H,12,13,14).
What are the key properties of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid?
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid has a molecular weight of 279.28 g/mol, XLogP of 1.35, 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]benzoic acid is sourced from PubChem (CID 71554930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).