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

C7H7Cl2F3N4 — CID 115521557

IUPAC3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine
SMILESFC(F)(F)CCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H7Cl2F3N4/c8-4-5(14-6(9)16-15-4)13-3-1-2-7(10,11)12/h1-3H2,(H,13,14,16)
InChIKeyQVXYCSBYAGYODI-UHFFFAOYSA-N
MW275.06 g/mol
LogP2.93
Rot. Bonds4

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

3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine (PubChem CID 115521557) has the molecular formula C7H7Cl2F3N4 and a molecular weight of 275.06 g/mol. Its IUPAC name is 3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine
PubChem CID115521557
Molecular FormulaC7H7Cl2F3N4
Molecular Weight275.06 g/mol
Exact Mass274.00
IUPAC Name3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine
SMILESFC(F)(F)CCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H7Cl2F3N4/c8-4-5(14-6(9)16-15-4)13-3-1-2-7(10,11)12/h1-3H2,(H,13,14,16)
InChIKeyQVXYCSBYAGYODI-UHFFFAOYSA-N
XLogP2.93
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

CID 118190556
CID 118190556
CID 81035201
CID 81035201
CID 81035504
CID 81035504
CID 81036095
CID 81036095
CID 81036135
CID 81036135
CID 81036157
CID 81036157
CID 81036533
CID 81036533
CID 81036745
CID 81036745
CID 81036746
CID 81036746
CID 81037431
CID 81037431
CID 105648278
CID 105648278
CID 105648373
CID 105648373

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine (CID 115521557) is 3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine is FC(F)(F)CCCNc1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine?
The InChIKey is QVXYCSBYAGYODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2F3N4/c8-4-5(14-6(9)16-15-4)13-3-1-2-7(10,11)12/h1-3H2,(H,13,14,16).
What are the key properties of 3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine?
3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine has a molecular weight of 275.06 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(4,4,4-trifluorobutyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 115521557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).