3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one

C18H23F2N3O — CID 154721217

IUPAC3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESCCCCCCc1nnc(C(F)F)n(CCc2ccccc2)c1=O
InChIInChI=1S/C18H23F2N3O/c1-2-3-4-8-11-15-18(24)23(17(16(19)20)22-21-15)13-12-14-9-6-5-7-10-14/h5-7,9-10,16H,2-4,8,11-13H2,1H3
InChIKeyGBSYYGNNLINQTJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.94
Rot. Bonds9

About 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one

3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one (PubChem CID 154721217) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
PubChem CID154721217
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESCCCCCCc1nnc(C(F)F)n(CCc2ccccc2)c1=O
InChIInChI=1S/C18H23F2N3O/c1-2-3-4-8-11-15-18(24)23(17(16(19)20)22-21-15)13-12-14-9-6-5-7-10-14/h5-7,9-10,16H,2-4,8,11-13H2,1H3
InChIKeyGBSYYGNNLINQTJ-UHFFFAOYSA-N
XLogP3.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135868910
6-[3-(4-Methylpiperidin-1-YL)-3-oxopropyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-2,5-dihydro-1,2,4-triazin-5-one
CID 135868914
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
6-Cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one
CID 154721216
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
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
1-[3-Hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one
CID 91370336
3-Imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 91414267
N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide
CID 137305652

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The IUPAC name of 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one (CID 154721217) is 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one is CCCCCCc1nnc(C(F)F)n(CCc2ccccc2)c1=O.
What is the InChIKey of 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The InChIKey is GBSYYGNNLINQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-2-3-4-8-11-15-18(24)23(17(16(19)20)22-21-15)13-12-14-9-6-5-7-10-14/h5-7,9-10,16H,2-4,8,11-13H2,1H3.
What are the key properties of 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one has a molecular weight of 335.40 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 154721217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).