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

C10H6F3N3O2S — CID 55106475

IUPAC4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncn[nH]2)cc1C(F)(F)F
InChIInChI=1S/C10H6F3N3O2S/c11-10(12,13)7-3-5(1-2-6(7)8(17)18)19-9-14-4-15-16-9/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyAGDKJWMTOBCHLV-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.67
Rot. Bonds3

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

4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 55106475) has the molecular formula C10H6F3N3O2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
PubChem CID55106475
Molecular FormulaC10H6F3N3O2S
Molecular Weight289.24 g/mol
Exact Mass289.01
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncn[nH]2)cc1C(F)(F)F
InChIInChI=1S/C10H6F3N3O2S/c11-10(12,13)7-3-5(1-2-6(7)8(17)18)19-9-14-4-15-16-9/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyAGDKJWMTOBCHLV-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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Related Compounds

2-[(4H-1,2,4-triazol-3-ylthio)methyl]benzoic acid
CID 2484019
3-(4H-[1,2,4]Triazol-3-ylsulfanylmethyl)-benzoic acid
CID 1082989
4-[(4H-1,2,4-triazol-3-ylthio)methyl]benzoic acid
CID 838554
4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
CID 55181866
3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 62649726
3-Fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62700922
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 62700925
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 62701094
4-(1-Methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 62701589
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 62702311
3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 62702615
2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 62703117

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid (CID 55106475) is 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(Sc2ncn[nH]2)cc1C(F)(F)F.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is AGDKJWMTOBCHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2S/c11-10(12,13)7-3-5(1-2-6(7)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 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(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 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 55106475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).