N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide

C15H21F3N4O2 — CID 160717071

IUPACN-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide
SMILESCCCCCC(=O)c1nnc(C(F)(F)F)c(C(=O)NCCCC)n1
InChIInChI=1S/C15H21F3N4O2/c1-3-5-7-8-10(23)13-20-11(14(24)19-9-6-4-2)12(21-22-13)15(16,17)18/h3-9H2,1-2H3,(H,19,24)
InChIKeyNCESKGQJXROGAU-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.18
Rot. Bonds9

About N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide

N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide (PubChem CID 160717071) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide
PubChem CID160717071
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC NameN-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide
SMILESCCCCCC(=O)c1nnc(C(F)(F)F)c(C(=O)NCCCC)n1
InChIInChI=1S/C15H21F3N4O2/c1-3-5-7-8-10(23)13-20-11(14(24)19-9-6-4-2)12(21-22-13)15(16,17)18/h3-9H2,1-2H3,(H,19,24)
InChIKeyNCESKGQJXROGAU-UHFFFAOYSA-N
XLogP3.18
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide?
The IUPAC name of N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide (CID 160717071) is N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide.
What is the SMILES notation for N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide?
The canonical SMILES for N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide is CCCCCC(=O)c1nnc(C(F)(F)F)c(C(=O)NCCCC)n1.
What is the InChIKey of N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide?
The InChIKey is NCESKGQJXROGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-3-5-7-8-10(23)13-20-11(14(24)19-9-6-4-2)12(21-22-13)15(16,17)18/h3-9H2,1-2H3,(H,19,24).
What are the key properties of N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide?
N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide is sourced from PubChem (CID 160717071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).