2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid

C11H8F3N3O2S — CID 104602679

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
SMILESCn1ncnc1Sc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H8F3N3O2S/c1-17-10(15-5-16-17)20-8-3-2-6(11(12,13)14)4-7(8)9(18)19/h2-5H,1H3,(H,18,19)
InChIKeySBUAIWHTGKPGFQ-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.68
Rot. Bonds3

About 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 104602679) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
PubChem CID104602679
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
SMILESCn1ncnc1Sc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H8F3N3O2S/c1-17-10(15-5-16-17)20-8-3-2-6(11(12,13)14)4-7(8)9(18)19/h2-5H,1H3,(H,18,19)
InChIKeySBUAIWHTGKPGFQ-UHFFFAOYSA-N
XLogP2.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 646469
4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 55106475
5-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 55170396
4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
CID 55181866
3-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62648584
3-Fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 62649394
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
3-Fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 62701423
4-(1-Methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 62701589

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid (CID 104602679) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid is Cn1ncnc1Sc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is SBUAIWHTGKPGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-17-10(15-5-16-17)20-8-3-2-6(11(12,13)14)4-7(8)9(18)19/h2-5H,1H3,(H,18,19).
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 303.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 104602679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).