5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine

C12H18F3N5 — CID 114383213

IUPAC5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine
SMILESCc1nnc(NCC2CCN(CC(F)(F)F)C2)nc1C
InChIInChI=1S/C12H18F3N5/c1-8-9(2)18-19-11(17-8)16-5-10-3-4-20(6-10)7-12(13,14)15/h10H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyAOIXOGCZWRIPQS-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.78
Rot. Bonds4

About 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine

5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine (PubChem CID 114383213) has the molecular formula C12H18F3N5 and a molecular weight of 289.31 g/mol. Its IUPAC name is 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine
PubChem CID114383213
Molecular FormulaC12H18F3N5
Molecular Weight289.31 g/mol
Exact Mass289.15
IUPAC Name5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine
SMILESCc1nnc(NCC2CCN(CC(F)(F)F)C2)nc1C
InChIInChI=1S/C12H18F3N5/c1-8-9(2)18-19-11(17-8)16-5-10-3-4-20(6-10)7-12(13,14)15/h10H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyAOIXOGCZWRIPQS-UHFFFAOYSA-N
XLogP1.78
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine (CID 114383213) is 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine is Cc1nnc(NCC2CCN(CC(F)(F)F)C2)nc1C.
What is the InChIKey of 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine?
The InChIKey is AOIXOGCZWRIPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5/c1-8-9(2)18-19-11(17-8)16-5-10-3-4-20(6-10)7-12(13,14)15/h10H,3-7H2,1-2H3,(H,16,17,19).
What are the key properties of 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine?
5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine has a molecular weight of 289.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 114383213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).