3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid

C10H9N3O2S — CID 1082989

IUPAC3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H9N3O2S/c14-9(15)8-3-1-2-7(4-8)5-16-10-11-6-12-13-10/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
InChIKeyCHULQRAHEDIFFM-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.80
Rot. Bonds4

About 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid

3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid (PubChem CID 1082989) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
PubChem CID1082989
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H9N3O2S/c14-9(15)8-3-1-2-7(4-8)5-16-10-11-6-12-13-10/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
InChIKeyCHULQRAHEDIFFM-UHFFFAOYSA-N
XLogP1.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid (CID 1082989) is 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid is O=C(O)c1cccc(CSc2ncn[nH]2)c1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid?
The InChIKey is CHULQRAHEDIFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c14-9(15)8-3-1-2-7(4-8)5-16-10-11-6-12-13-10/h1-4,6H,5H2,(H,14,15)(H,11,12,13).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid?
3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid has a molecular weight of 235.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 1082989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).