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

C12H12FN3OS — CID 9346218

IUPAC4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2F)n1C1CC1
InChIInChI=1S/C12H12FN3OS/c13-10-4-2-1-3-8(10)7-18-12-15-14-11(17)16(12)9-5-6-9/h1-4,9H,5-7H2,(H,14,17)
InChIKeyAYTNJLIBXVEBNF-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.34
Rot. Bonds4

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

4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 9346218) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID9346218
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2F)n1C1CC1
InChIInChI=1S/C12H12FN3OS/c13-10-4-2-1-3-8(10)7-18-12-15-14-11(17)16(12)9-5-6-9/h1-4,9H,5-7H2,(H,14,17)
InChIKeyAYTNJLIBXVEBNF-UHFFFAOYSA-N
XLogP2.34
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 9346218) is 4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2ccccc2F)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is AYTNJLIBXVEBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c13-10-4-2-1-3-8(10)7-18-12-15-14-11(17)16(12)9-5-6-9/h1-4,9H,5-7H2,(H,14,17).
What are the key properties of 4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 265.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9346218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).