2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one

C9H7ClFN3OS — CID 137304225

IUPAC2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one
SMILESCSc1nn(-c2ccc(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C9H7ClFN3OS/c1-16-8-12-9(15)14(13-8)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H,12,13,15)
InChIKeyAHMSKLNENVOYFZ-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.08
Rot. Bonds2

About 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one

2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one (PubChem CID 137304225) has the molecular formula C9H7ClFN3OS and a molecular weight of 259.69 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one
PubChem CID137304225
Molecular FormulaC9H7ClFN3OS
Molecular Weight259.69 g/mol
Exact Mass259.00
IUPAC Name2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one
SMILESCSc1nn(-c2ccc(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C9H7ClFN3OS/c1-16-8-12-9(15)14(13-8)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H,12,13,15)
InChIKeyAHMSKLNENVOYFZ-UHFFFAOYSA-N
XLogP2.08
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one (CID 137304225) is 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one is CSc1nn(-c2ccc(Cl)cc2F)c(=O)[nH]1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one?
The InChIKey is AHMSKLNENVOYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3OS/c1-16-8-12-9(15)14(13-8)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H,12,13,15).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one?
2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one has a molecular weight of 259.69 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137304225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).