3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide

C14H20F3N5O2 — CID 59153783

IUPAC3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide
SMILESCCCCNC(=O)c1nnc(C(F)(F)F)c(C(=O)NCCCC)n1
InChIInChI=1S/C14H20F3N5O2/c1-3-5-7-18-12(23)9-10(14(15,16)17)21-22-11(20-9)13(24)19-8-6-4-2/h3-8H2,1-2H3,(H,18,23)(H,19,24)
InChIKeyVFOMWXBOJBKVIG-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.95
Rot. Bonds8

About 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide

3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide (PubChem CID 59153783) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide
PubChem CID59153783
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide
SMILESCCCCNC(=O)c1nnc(C(F)(F)F)c(C(=O)NCCCC)n1
InChIInChI=1S/C14H20F3N5O2/c1-3-5-7-18-12(23)9-10(14(15,16)17)21-22-11(20-9)13(24)19-8-6-4-2/h3-8H2,1-2H3,(H,18,23)(H,19,24)
InChIKeyVFOMWXBOJBKVIG-UHFFFAOYSA-N
XLogP1.95
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide 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 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide (CID 59153783) is 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide is CCCCNC(=O)c1nnc(C(F)(F)F)c(C(=O)NCCCC)n1.
What is the InChIKey of 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide?
The InChIKey is VFOMWXBOJBKVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-3-5-7-18-12(23)9-10(14(15,16)17)21-22-11(20-9)13(24)19-8-6-4-2/h3-8H2,1-2H3,(H,18,23)(H,19,24).
What are the key properties of 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide?
3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide has a molecular weight of 347.34 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide is sourced from PubChem (CID 59153783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).