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

C10H8FN3O3S — CID 62896580

IUPAC3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1c(Sc2c(F)cccc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H8FN3O3S/c1-14-9(17)12-13-10(14)18-7-5(8(15)16)3-2-4-6(7)11/h2-4H,1H3,(H,12,17)(H,15,16)
InChIKeyDFXSXVCRUGITNE-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.10
Rot. Bonds3

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

3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 62896580) has the molecular formula C10H8FN3O3S and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID62896580
Molecular FormulaC10H8FN3O3S
Molecular Weight269.26 g/mol
Exact Mass269.03
IUPAC Name3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1c(Sc2c(F)cccc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H8FN3O3S/c1-14-9(17)12-13-10(14)18-7-5(8(15)16)3-2-4-6(7)11/h2-4H,1H3,(H,12,17)(H,15,16)
InChIKeyDFXSXVCRUGITNE-UHFFFAOYSA-N
XLogP1.10
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-sulphanyl]-4-trifluoromethyl-benzoic acid
CID 11151318
2-[(1,4-Dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid
CID 22723912
methyl 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 53583865
5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 55170590
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid
CID 55232892
2-[[5-(Dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid
CID 55242603
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 62882100
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
CID 62882259
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 62882283
3-fluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62882457
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
CID 62882611
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
CID 62882823

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 62896580) is 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cn1c(Sc2c(F)cccc2C(=O)O)n[nH]c1=O.
What is the InChIKey of 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is DFXSXVCRUGITNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3S/c1-14-9(17)12-13-10(14)18-7-5(8(15)16)3-2-4-6(7)11/h2-4H,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 62896580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).