2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C15H14F6N6O — CID 25225023

IUPAC2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESNN(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H14F6N6O/c16-9-4-11(18)10(17)3-8(9)5-26(22)7-13(28)25-1-2-27-12(6-25)23-24-14(27)15(19,20)21/h3-4H,1-2,5-7,22H2
InChIKeyCTCABISKDJAVCH-UHFFFAOYSA-N
MW408.31 g/mol
LogP1.43
Rot. Bonds4

About 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 25225023) has the molecular formula C15H14F6N6O and a molecular weight of 408.31 g/mol. Its IUPAC name is 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID25225023
Molecular FormulaC15H14F6N6O
Molecular Weight408.31 g/mol
Exact Mass408.11
IUPAC Name2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESNN(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H14F6N6O/c16-9-4-11(18)10(17)3-8(9)5-26(22)7-13(28)25-1-2-27-12(6-25)23-24-14(27)15(19,20)21/h3-4H,1-2,5-7,22H2
InChIKeyCTCABISKDJAVCH-UHFFFAOYSA-N
XLogP1.43
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone with MolForge

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Related Compounds

3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formaldehyde
CID 143429048
methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone
CID 144649415
(3S)-3-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 152937348
(3R)-3-hydroxy-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 162558865
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
CID 11306690
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one sulfate
CID 71724478
2-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]acetamide
CID 155548276
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one acetate
CID 86647026
4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile
CID 89007907
3-methoxyimino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87685826
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;methane;3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 158126423
Rac-Sitagliptin Phosphate
CID 75086476

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 25225023) is 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is NN(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is CTCABISKDJAVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N6O/c16-9-4-11(18)10(17)3-8(9)5-26(22)7-13(28)25-1-2-27-12(6-25)23-24-14(27)15(19,20)21/h3-4H,1-2,5-7,22H2.
What are the key properties of 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 408.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 25225023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).