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

C12H18F3N5O — CID 64574770

IUPACN-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine
SMILESCNC1CCOCC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-16-8-2-5-21-7-9(8)19-3-4-20-10(6-19)17-18-11(20)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyFZHMSMCWPBFVBD-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.49
Rot. Bonds2

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

N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine (PubChem CID 64574770) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine.

Molecular Properties

Compound NameN-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine
PubChem CID64574770
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC NameN-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine
SMILESCNC1CCOCC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-16-8-2-5-21-7-9(8)19-3-4-20-10(6-19)17-18-11(20)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyFZHMSMCWPBFVBD-UHFFFAOYSA-N
XLogP0.49
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine?
The IUPAC name of N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine (CID 64574770) is N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine.
What is the SMILES notation for N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine?
The canonical SMILES for N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine is CNC1CCOCC1N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine?
The InChIKey is FZHMSMCWPBFVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-16-8-2-5-21-7-9(8)19-3-4-20-10(6-19)17-18-11(20)12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine?
N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine has a molecular weight of 305.30 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine is sourced from PubChem (CID 64574770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).