4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C13H12FN3O3S — CID 60778856

IUPAC4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1cc(F)ccc1O
InChIInChI=1S/C13H12FN3O3S/c14-7-1-4-10(18)9(5-7)11(19)6-21-13-16-15-12(20)17(13)8-2-3-8/h1,4-5,8,18H,2-3,6H2,(H,15,20)
InChIKeyCVZFODFGQITTRM-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.73
Rot. Bonds5

About 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60778856) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60778856
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1cc(F)ccc1O
InChIInChI=1S/C13H12FN3O3S/c14-7-1-4-10(18)9(5-7)11(19)6-21-13-16-15-12(20)17(13)8-2-3-8/h1,4-5,8,18H,2-3,6H2,(H,15,20)
InChIKeyCVZFODFGQITTRM-UHFFFAOYSA-N
XLogP1.73
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 60778856) is 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C1CC1)c1cc(F)ccc1O.
What is the InChIKey of 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is CVZFODFGQITTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-7-1-4-10(18)9(5-7)11(19)6-21-13-16-15-12(20)17(13)8-2-3-8/h1,4-5,8,18H,2-3,6H2,(H,15,20).
What are the key properties of 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 309.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60778856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).