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

C13H14FN3O3S — CID 107119871

IUPAC2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCCCn1c(SCc2cccc(C(=O)O)c2F)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-2-6-17-12(20)15-16-13(17)21-7-8-4-3-5-9(10(8)14)11(18)19/h3-5H,2,6-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyNKLDRURKYSYFGZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.11
Rot. Bonds6

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

2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 107119871) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID107119871
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCCCn1c(SCc2cccc(C(=O)O)c2F)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-2-6-17-12(20)15-16-13(17)21-7-8-4-3-5-9(10(8)14)11(18)19/h3-5H,2,6-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyNKLDRURKYSYFGZ-UHFFFAOYSA-N
XLogP2.11
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 107119871) is 2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is CCCn1c(SCc2cccc(C(=O)O)c2F)n[nH]c1=O.
What is the InChIKey of 2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is NKLDRURKYSYFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-2-6-17-12(20)15-16-13(17)21-7-8-4-3-5-9(10(8)14)11(18)19/h3-5H,2,6-7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 107119871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).