2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid

C10H6F3N3O2S — CID 62703117

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H6F3N3O2S/c11-10(12,13)5-1-2-7(6(3-5)8(17)18)19-9-14-4-15-16-9/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyJOIUYFCHNFOCFA-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.67
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid

2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 62703117) has the molecular formula C10H6F3N3O2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid
PubChem CID62703117
Molecular FormulaC10H6F3N3O2S
Molecular Weight289.24 g/mol
Exact Mass289.01
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H6F3N3O2S/c11-10(12,13)5-1-2-7(6(3-5)8(17)18)19-9-14-4-15-16-9/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyJOIUYFCHNFOCFA-UHFFFAOYSA-N
XLogP2.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid (CID 62703117) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1Sc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is JOIUYFCHNFOCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2S/c11-10(12,13)5-1-2-7(6(3-5)8(17)18)19-9-14-4-15-16-9/h1-4H,(H,17,18)(H,14,15,16).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 289.24 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62703117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).