5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine

C9H13F3N4 — CID 114448674

IUPAC5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine
SMILESCc1nnc(NCCCC(F)(F)F)nc1C
InChIInChI=1S/C9H13F3N4/c1-6-7(2)15-16-8(14-6)13-5-3-4-9(10,11)12/h3-5H2,1-2H3,(H,13,14,16)
InChIKeyBAUWBOFEIUEVNU-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.24
Rot. Bonds4

About 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine

5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine (PubChem CID 114448674) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine
PubChem CID114448674
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine
SMILESCc1nnc(NCCCC(F)(F)F)nc1C
InChIInChI=1S/C9H13F3N4/c1-6-7(2)15-16-8(14-6)13-5-3-4-9(10,11)12/h3-5H2,1-2H3,(H,13,14,16)
InChIKeyBAUWBOFEIUEVNU-UHFFFAOYSA-N
XLogP2.24
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine 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 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine (CID 114448674) is 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine is Cc1nnc(NCCCC(F)(F)F)nc1C.
What is the InChIKey of 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine?
The InChIKey is BAUWBOFEIUEVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c1-6-7(2)15-16-8(14-6)13-5-3-4-9(10,11)12/h3-5H2,1-2H3,(H,13,14,16).
What are the key properties of 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine?
5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine has a molecular weight of 234.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 114448674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).