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

C10H8FN3O2S — CID 104604156

IUPAC3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1ncnc1Sc1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H8FN3O2S/c1-14-10(12-5-13-14)17-8-3-2-6(9(15)16)4-7(8)11/h2-5H,1H3,(H,15,16)
InChIKeySPLSGKPGGQCWEX-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.80
Rot. Bonds3

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

3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 104604156) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID104604156
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1ncnc1Sc1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H8FN3O2S/c1-14-10(12-5-13-14)17-8-3-2-6(9(15)16)4-7(8)11/h2-5H,1H3,(H,15,16)
InChIKeySPLSGKPGGQCWEX-UHFFFAOYSA-N
XLogP1.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.80
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-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid
CID 155533795
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
5-Fluoro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 55173286
4-Fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 55181481
4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
CID 55181866
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid
CID 55232893
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 104604156) is 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cn1ncnc1Sc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is SPLSGKPGGQCWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c1-14-10(12-5-13-14)17-8-3-2-6(9(15)16)4-7(8)11/h2-5H,1H3,(H,15,16).
What are the key properties of 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 104604156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).