3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine

C9H6F12N6 — CID 134876069

IUPAC3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine
SMILESCN(C)c1nnc(N(C(F)(F)F)C(F)(F)F)c(N(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C9H6F12N6/c1-25(2)5-22-3(26(6(10,11)12)7(13,14)15)4(23-24-5)27(8(16,17)18)9(19,20)21/h1-2H3
InChIKeyHEQSDFLHEXFVRC-UHFFFAOYSA-N
MW426.17 g/mol
LogP3.63
Rot. Bonds3

About 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine

3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine (PubChem CID 134876069) has the molecular formula C9H6F12N6 and a molecular weight of 426.17 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine
PubChem CID134876069
Molecular FormulaC9H6F12N6
Molecular Weight426.17 g/mol
Exact Mass426.05
IUPAC Name3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine
SMILESCN(C)c1nnc(N(C(F)(F)F)C(F)(F)F)c(N(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C9H6F12N6/c1-25(2)5-22-3(26(6(10,11)12)7(13,14)15)4(23-24-5)27(8(16,17)18)9(19,20)21/h1-2H3
InChIKeyHEQSDFLHEXFVRC-UHFFFAOYSA-N
XLogP3.63
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.17
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine with MolForge

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Related Compounds

3,5-Bis(diethylamino)-6-fluoro-1,2,4-triazine
CID 12927217
3,6-Difluoro-5-(3,5,5,6-tetrafluoro-4,5-dihydro-1,2,4-triazine-4-yl)-1,2,4-triazine
CID 12927220
Perfluorodimethylamino-1,2,4-triazine
CID 129862208
5-Diethylamino-3,6-difluoro-1,2,4-triazine
CID 129862231
5-fluoro-3-N,3-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,6-diamine
CID 12633768
3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine
CID 12633769
3,6-difluoro-N,N-bis(trifluoromethyl)-1,2,4-triazin-5-amine
CID 12633770
3,5-difluoro-N,N-bis(trifluoromethyl)-1,2,4-triazin-6-amine
CID 12633771
3,6-dichloro-N-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036095
3,6-dichloro-N-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036135
3,6-dichloro-N-(2,2-difluoroethyl)-N-methyl-1,2,4-triazin-5-amine
CID 116316453

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine?
The IUPAC name of 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine (CID 134876069) is 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine.
What is the SMILES notation for 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine?
The canonical SMILES for 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine is CN(C)c1nnc(N(C(F)(F)F)C(F)(F)F)c(N(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine?
The InChIKey is HEQSDFLHEXFVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F12N6/c1-25(2)5-22-3(26(6(10,11)12)7(13,14)15)4(23-24-5)27(8(16,17)18)9(19,20)21/h1-2H3.
What are the key properties of 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine?
3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine has a molecular weight of 426.17 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-5-N,5-N,6-N,6-N-tetrakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine is sourced from PubChem (CID 134876069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).