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

C11H16F3N5 — CID 64577403

IUPAC2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine
SMILES[H]/N=C(/N1CCn2c(nnc2C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C11H16F3N5/c1-10(2,3)8(15)18-4-5-19-7(6-18)16-17-9(19)11(12,13)14/h15H,4-6H2,1-3H3/b15-8+
InChIKeyMRBQPUYGWZGWEJ-OVCLIPMQSA-N
MW275.28 g/mol
LogP2.14
Rot. Bonds

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

2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine (PubChem CID 64577403) has the molecular formula C11H16F3N5 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine
PubChem CID64577403
Molecular FormulaC11H16F3N5
Molecular Weight275.28 g/mol
Exact Mass275.14
IUPAC Name2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine
SMILES[H]/N=C(/N1CCn2c(nnc2C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C11H16F3N5/c1-10(2,3)8(15)18-4-5-19-7(6-18)16-17-9(19)11(12,13)14/h15H,4-6H2,1-3H3/b15-8+
InChIKeyMRBQPUYGWZGWEJ-OVCLIPMQSA-N
XLogP2.14
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine?
The IUPAC name of 2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine (CID 64577403) is 2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine.
What is the SMILES notation for 2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine?
The canonical SMILES for 2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine is [H]/N=C(/N1CCn2c(nnc2C(F)(F)F)C1)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine?
The InChIKey is MRBQPUYGWZGWEJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H16F3N5/c1-10(2,3)8(15)18-4-5-19-7(6-18)16-17-9(19)11(12,13)14/h15H,4-6H2,1-3H3/b15-8+.
What are the key properties of 2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine?
2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine has a molecular weight of 275.28 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine is sourced from PubChem (CID 64577403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).