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

C12H10FN3O3S — CID 62882611

IUPAC4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2n[nH]c(=O)n2C2CC2)c(F)c1
InChIInChI=1S/C12H10FN3O3S/c13-8-5-6(10(17)18)1-4-9(8)20-12-15-14-11(19)16(12)7-2-3-7/h1,4-5,7H,2-3H2,(H,14,19)(H,17,18)
InChIKeyZUSYLVVCNXYITG-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.89
Rot. Bonds4

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

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 62882611) has the molecular formula C12H10FN3O3S and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
PubChem CID62882611
Molecular FormulaC12H10FN3O3S
Molecular Weight295.30 g/mol
Exact Mass295.04
IUPAC Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2n[nH]c(=O)n2C2CC2)c(F)c1
InChIInChI=1S/C12H10FN3O3S/c13-8-5-6(10(17)18)1-4-9(8)20-12-15-14-11(19)16(12)7-2-3-7/h1,4-5,7H,2-3H2,(H,14,19)(H,17,18)
InChIKeyZUSYLVVCNXYITG-UHFFFAOYSA-N
XLogP1.89
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid (CID 62882611) is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid is O=C(O)c1ccc(Sc2n[nH]c(=O)n2C2CC2)c(F)c1.
What is the InChIKey of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is ZUSYLVVCNXYITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S/c13-8-5-6(10(17)18)1-4-9(8)20-12-15-14-11(19)16(12)7-2-3-7/h1,4-5,7H,2-3H2,(H,14,19)(H,17,18).
What are the key properties of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 62882611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).