3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one

C17H19F2N3O — CID 154721218

IUPAC3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one
SMILESC=CCCCCn1c(C(F)F)nnc(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C17H19F2N3O/c1-3-4-5-6-11-22-16(15(18)19)21-20-14(17(22)23)13-9-7-12(2)8-10-13/h3,7-10,15H,1,4-6,11H2,2H3
InChIKeyRMMLSCRGPMWWSU-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.91
Rot. Bonds7

About 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one

3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one (PubChem CID 154721218) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one
PubChem CID154721218
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one
SMILESC=CCCCCn1c(C(F)F)nnc(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C17H19F2N3O/c1-3-4-5-6-11-22-16(15(18)19)21-20-14(17(22)23)13-9-7-12(2)8-10-13/h3,7-10,15H,1,4-6,11H2,2H3
InChIKeyRMMLSCRGPMWWSU-UHFFFAOYSA-N
XLogP3.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one?
The IUPAC name of 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one (CID 154721218) is 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one?
The canonical SMILES for 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one is C=CCCCCn1c(C(F)F)nnc(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one?
The InChIKey is RMMLSCRGPMWWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-3-4-5-6-11-22-16(15(18)19)21-20-14(17(22)23)13-9-7-12(2)8-10-13/h3,7-10,15H,1,4-6,11H2,2H3.
What are the key properties of 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one?
3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one has a molecular weight of 319.36 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 154721218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).