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

C11H10FN3O3S — CID 55170590

IUPAC5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1c(SCc2ccc(F)cc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H10FN3O3S/c1-15-10(18)13-14-11(15)19-5-6-2-3-7(12)4-8(6)9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyPIFMVRRZBMRHGE-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.24
Rot. Bonds4

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

5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 55170590) has the molecular formula C11H10FN3O3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID55170590
Molecular FormulaC11H10FN3O3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1c(SCc2ccc(F)cc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H10FN3O3S/c1-15-10(18)13-14-11(15)19-5-6-2-3-7(12)4-8(6)9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyPIFMVRRZBMRHGE-UHFFFAOYSA-N
XLogP1.24
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 55170590) is 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is Cn1c(SCc2ccc(F)cc2C(=O)O)n[nH]c1=O.
What is the InChIKey of 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is PIFMVRRZBMRHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S/c1-15-10(18)13-14-11(15)19-5-6-2-3-7(12)4-8(6)9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 55170590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).