N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine

C12H18F3N5 — CID 81005228

IUPACN-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine
SMILESCNCC1CCC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5/c1-16-6-8-2-3-9(8)19-4-5-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyDEAFYEBFTWZDLM-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.11
Rot. Bonds3

About N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine

N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine (PubChem CID 81005228) has the molecular formula C12H18F3N5 and a molecular weight of 289.31 g/mol. Its IUPAC name is N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine
PubChem CID81005228
Molecular FormulaC12H18F3N5
Molecular Weight289.31 g/mol
Exact Mass289.15
IUPAC NameN-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine
SMILESCNCC1CCC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5/c1-16-6-8-2-3-9(8)19-4-5-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyDEAFYEBFTWZDLM-UHFFFAOYSA-N
XLogP1.11
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine?
The IUPAC name of N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine (CID 81005228) is N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine?
The canonical SMILES for N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine is CNCC1CCC1N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine?
The InChIKey is DEAFYEBFTWZDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5/c1-16-6-8-2-3-9(8)19-4-5-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine?
N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine has a molecular weight of 289.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclobutyl]methanamine is sourced from PubChem (CID 81005228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).