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

C10H7F2N3O2S — CID 104602694

IUPAC3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1ncnc1Sc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C10H7F2N3O2S/c1-15-10(13-4-14-15)18-8-6(11)2-5(9(16)17)3-7(8)12/h2-4H,1H3,(H,16,17)
InChIKeyWNTOBFWSUTVJKZ-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.94
Rot. Bonds3

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

3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 104602694) has the molecular formula C10H7F2N3O2S and a molecular weight of 271.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID104602694
Molecular FormulaC10H7F2N3O2S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Name3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1ncnc1Sc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C10H7F2N3O2S/c1-15-10(13-4-14-15)18-8-6(11)2-5(9(16)17)3-7(8)12/h2-4H,1H3,(H,16,17)
InChIKeyWNTOBFWSUTVJKZ-UHFFFAOYSA-N
XLogP1.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 104602694) is 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cn1ncnc1Sc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is WNTOBFWSUTVJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2S/c1-15-10(13-4-14-15)18-8-6(11)2-5(9(16)17)3-7(8)12/h2-4H,1H3,(H,16,17).
What are the key properties of 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 271.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 104602694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).