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

C12H20F3N5O — CID 64576288

IUPACN-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine
SMILESCOCCNCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-21-8-4-16-3-2-5-19-6-7-20-10(9-19)17-18-11(20)12(13,14)15/h16H,2-9H2,1H3
InChIKeyFDTBJQLNHLZKTP-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.74
Rot. Bonds7

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

N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine (PubChem CID 64576288) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine
PubChem CID64576288
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC NameN-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine
SMILESCOCCNCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-21-8-4-16-3-2-5-19-6-7-20-10(9-19)17-18-11(20)12(13,14)15/h16H,2-9H2,1H3
InChIKeyFDTBJQLNHLZKTP-UHFFFAOYSA-N
XLogP0.74
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine (CID 64576288) is N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine is COCCNCCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine?
The InChIKey is FDTBJQLNHLZKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-21-8-4-16-3-2-5-19-6-7-20-10(9-19)17-18-11(20)12(13,14)15/h16H,2-9H2,1H3.
What are the key properties of N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine?
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine has a molecular weight of 307.32 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine is sourced from PubChem (CID 64576288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).