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

C13H12FN3O3S — CID 106698661

IUPAC4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1F
InChIInChI=1S/C13H12FN3O3S/c14-10-5-7(1-4-9(10)11(18)19)6-21-13-16-15-12(20)17(13)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,20)(H,18,19)
InChIKeyRIZBDZMPHLJVME-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.04
Rot. Bonds5

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

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid (PubChem CID 106698661) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
PubChem CID106698661
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1F
InChIInChI=1S/C13H12FN3O3S/c14-10-5-7(1-4-9(10)11(18)19)6-21-13-16-15-12(20)17(13)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,20)(H,18,19)
InChIKeyRIZBDZMPHLJVME-UHFFFAOYSA-N
XLogP2.04
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.04
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)sulfanylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid (CID 106698661) is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1F.
What is the InChIKey of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The InChIKey is RIZBDZMPHLJVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-10-5-7(1-4-9(10)11(18)19)6-21-13-16-15-12(20)17(13)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,20)(H,18,19).
What are the key properties of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid?
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.04, 5 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)sulfanylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).