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

C13H12FN3O2S — CID 2814644

IUPAC4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2S/c14-9-3-1-8(2-4-9)11(18)7-20-13-16-15-12(19)17(13)10-5-6-10/h1-4,10H,5-7H2,(H,15,19)
InChIKeyUKDXZQWYXFLQPQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.02
Rot. Bonds5

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

4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 2814644) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID2814644
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2S/c14-9-3-1-8(2-4-9)11(18)7-20-13-16-15-12(19)17(13)10-5-6-10/h1-4,10H,5-7H2,(H,15,19)
InChIKeyUKDXZQWYXFLQPQ-UHFFFAOYSA-N
XLogP2.02
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 2814644) is 4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(F)cc1.
What is the InChIKey of 4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is UKDXZQWYXFLQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c14-9-3-1-8(2-4-9)11(18)7-20-13-16-15-12(19)17(13)10-5-6-10/h1-4,10H,5-7H2,(H,15,19).
What are the key properties of 4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 293.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2814644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).