4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one

C21H28F3N3O — CID 174976619

IUPAC4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESCCCCCCCCn1c(C(F)(F)F)nnc(-c2ccc(CCC)cc2)c1=O
InChIInChI=1S/C21H28F3N3O/c1-3-5-6-7-8-9-15-27-19(28)18(25-26-20(27)21(22,23)24)17-13-11-16(10-4-2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyADTFMFALGCQLGJ-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.64
Rot. Bonds10

About 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one

4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one (PubChem CID 174976619) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one
PubChem CID174976619
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESCCCCCCCCn1c(C(F)(F)F)nnc(-c2ccc(CCC)cc2)c1=O
InChIInChI=1S/C21H28F3N3O/c1-3-5-6-7-8-9-15-27-19(28)18(25-26-20(27)21(22,23)24)17-13-11-16(10-4-2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyADTFMFALGCQLGJ-UHFFFAOYSA-N
XLogP5.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-diazo-N,N-diethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 154708519
3-(Difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
CID 154721213
3-(Difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one
CID 154721214
6-Cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one
CID 154721216
3-(Difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
CID 154721217
3-(Difluoromethyl)-4-hex-5-enyl-6-(4-methylphenyl)-1,2,4-triazin-5-one
CID 154721218
4-(Cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one
CID 154721222
4-Benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one
CID 154721223
3-[Chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one
CID 154721226
3-(Difluoromethyl)-6-methyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
CID 176437703
2-diazo-2-(p-methylphenyl)-N,N-dimethylacetamide
CID 137082401
1-Ethyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-one
CID 44477235

Frequently Asked Questions

What is the IUPAC name of 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one?
The IUPAC name of 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one (CID 174976619) is 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one is CCCCCCCCn1c(C(F)(F)F)nnc(-c2ccc(CCC)cc2)c1=O.
What is the InChIKey of 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one?
The InChIKey is ADTFMFALGCQLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O/c1-3-5-6-7-8-9-15-27-19(28)18(25-26-20(27)21(22,23)24)17-13-11-16(10-4-2)12-14-17/h11-14H,3-10,15H2,1-2H3.
What are the key properties of 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one?
4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one has a molecular weight of 395.47 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-6-(4-propylphenyl)-3-(trifluoromethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 174976619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).