3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid

C12H12FN3O3S — CID 63098630

IUPAC3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESCCn1c(SCc2cc(C(=O)O)ccc2F)n[nH]c1=O
InChIInChI=1S/C12H12FN3O3S/c1-2-16-11(19)14-15-12(16)20-6-8-5-7(10(17)18)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyKXNWSLFMPHNEPB-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.72
Rot. Bonds5

About 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid (PubChem CID 63098630) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid
PubChem CID63098630
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESCCn1c(SCc2cc(C(=O)O)ccc2F)n[nH]c1=O
InChIInChI=1S/C12H12FN3O3S/c1-2-16-11(19)14-15-12(16)20-6-8-5-7(10(17)18)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyKXNWSLFMPHNEPB-UHFFFAOYSA-N
XLogP1.72
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid (CID 63098630) is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid is CCn1c(SCc2cc(C(=O)O)ccc2F)n[nH]c1=O.
What is the InChIKey of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The InChIKey is KXNWSLFMPHNEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-2-16-11(19)14-15-12(16)20-6-8-5-7(10(17)18)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid?
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63098630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).