4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione

C17H29F3N4O3 — CID 68811737

IUPAC4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1c(=O)c(NCCCO)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C17H29F3N4O3/c1-2-3-4-5-6-11-23-15(26)14(21-10-8-13-25)22-24(16(23)27)12-7-9-17(18,19)20/h25H,2-13H2,1H3,(H,21,22)
InChIKeyRUJHCNQHYPDFBJ-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.51
Rot. Bonds13

About 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione

4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione (PubChem CID 68811737) has the molecular formula C17H29F3N4O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
PubChem CID68811737
Molecular FormulaC17H29F3N4O3
Molecular Weight394.44 g/mol
Exact Mass394.22
IUPAC Name4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1c(=O)c(NCCCO)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C17H29F3N4O3/c1-2-3-4-5-6-11-23-15(26)14(21-10-8-13-25)22-24(16(23)27)12-7-9-17(18,19)20/h25H,2-13H2,1H3,(H,21,22)
InChIKeyRUJHCNQHYPDFBJ-UHFFFAOYSA-N
XLogP2.51
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid
CID 11853594
ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 59298839
2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid
CID 68810710
2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 68809827
2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid
CID 68813452
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid
CID 68810702
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid
CID 68810276
2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate
CID 154075595
2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid
CID 68812064
2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate
CID 150626067
2-methyl-2-[3-[2-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]ethyl]phenoxy]propanoic acid
CID 68811103
ethyl 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoate
CID 11853849

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione (CID 68811737) is 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione is CCCCCCCn1c(=O)c(NCCCO)nn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The InChIKey is RUJHCNQHYPDFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4O3/c1-2-3-4-5-6-11-23-15(26)14(21-10-8-13-25)22-24(16(23)27)12-7-9-17(18,19)20/h25H,2-13H2,1H3,(H,21,22).
What are the key properties of 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione has a molecular weight of 394.44 g/mol, XLogP of 2.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68811737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).