4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C12H15FN4OS — CID 125420397

IUPAC4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2cccc(F)n2)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-2-3-7-17-11(18)15-16-12(17)19-8-9-5-4-6-10(13)14-9/h4-6H,2-3,7-8H2,1H3,(H,15,18)
InChIKeyJYOIRMNQZIBBHR-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.20
Rot. Bonds6

About 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 125420397) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID125420397
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2cccc(F)n2)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-2-3-7-17-11(18)15-16-12(17)19-8-9-5-4-6-10(13)14-9/h4-6H,2-3,7-8H2,1H3,(H,15,18)
InChIKeyJYOIRMNQZIBBHR-UHFFFAOYSA-N
XLogP2.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 125420397) is 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCCn1c(SCc2cccc(F)n2)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is JYOIRMNQZIBBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-2-3-7-17-11(18)15-16-12(17)19-8-9-5-4-6-10(13)14-9/h4-6H,2-3,7-8H2,1H3,(H,15,18).
What are the key properties of 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 282.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(6-fluoro-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 125420397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).