5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine

C12H19F3N4 — CID 105362762

IUPAC5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine
SMILESCCc1nnc(NCCCCC(F)(F)F)nc1CC
InChIInChI=1S/C12H19F3N4/c1-3-9-10(4-2)18-19-11(17-9)16-8-6-5-7-12(13,14)15/h3-8H2,1-2H3,(H,16,17,19)
InChIKeyBWBRUPWZHIDLNM-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.14
Rot. Bonds7

About 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine

5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine (PubChem CID 105362762) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine
PubChem CID105362762
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine
SMILESCCc1nnc(NCCCCC(F)(F)F)nc1CC
InChIInChI=1S/C12H19F3N4/c1-3-9-10(4-2)18-19-11(17-9)16-8-6-5-7-12(13,14)15/h3-8H2,1-2H3,(H,16,17,19)
InChIKeyBWBRUPWZHIDLNM-UHFFFAOYSA-N
XLogP3.14
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine (CID 105362762) is 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine is CCc1nnc(NCCCCC(F)(F)F)nc1CC.
What is the InChIKey of 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine?
The InChIKey is BWBRUPWZHIDLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-3-9-10(4-2)18-19-11(17-9)16-8-6-5-7-12(13,14)15/h3-8H2,1-2H3,(H,16,17,19).
What are the key properties of 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine?
5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine has a molecular weight of 276.31 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 105362762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).