2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione

C18H31F3N4O3 — CID 59298834

IUPAC2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1nc(N(CCCO)CCCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C18H31F3N4O3/c1-3-4-5-6-7-13-25-17(28)23(2)16(27)15(22-25)24(12-9-14-26)11-8-10-18(19,20)21/h26H,3-14H2,1-2H3
InChIKeyZWJWEFOSTYUBEB-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.44
Rot. Bonds13

About 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione

2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 59298834) has the molecular formula C18H31F3N4O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID59298834
Molecular FormulaC18H31F3N4O3
Molecular Weight408.47 g/mol
Exact Mass408.23
IUPAC Name2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1nc(N(CCCO)CCCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C18H31F3N4O3/c1-3-4-5-6-7-13-25-17(28)23(2)16(27)15(22-25)24(12-9-14-26)11-8-10-18(19,20)21/h26H,3-14H2,1-2H3
InChIKeyZWJWEFOSTYUBEB-UHFFFAOYSA-N
XLogP2.44
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione 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

4-Heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
CID 68811737
6-(3-Hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
CID 68812903
6-(3-Hydroxypropylamino)-2-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
CID 68813132
2-Heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione
CID 68811688
6-[Heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 68812055
6-[Heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 68812764
4-Heptyl-6-(3-hydroxypropylamino)-2-methyl-1,2,4-triazine-3,5-dione
CID 153704328

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione (CID 59298834) is 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione is CCCCCCCn1nc(N(CCCO)CCCC(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is ZWJWEFOSTYUBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N4O3/c1-3-4-5-6-7-13-25-17(28)23(2)16(27)15(22-25)24(12-9-14-26)11-8-10-18(19,20)21/h26H,3-14H2,1-2H3.
What are the key properties of 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione?
2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 408.47 g/mol, XLogP of 2.44, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-[3-hydroxypropyl(4,4,4-trifluorobutyl)amino]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 59298834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).