1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

C16H13F5N4O2 — CID 156627214

IUPAC1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILESO=C(CC(=O)N1CCn2c(nnc2C(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H13F5N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(26)5-14(27)24-1-2-25-13(7-24)22-23-16(25)15(20)21/h4,6,15H,1-3,5,7H2
InChIKeyNHQVZPIXHCYFMW-UHFFFAOYSA-N
MW388.30 g/mol
LogP2.18
Rot. Bonds5

About 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione (PubChem CID 156627214) has the molecular formula C16H13F5N4O2 and a molecular weight of 388.30 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
PubChem CID156627214
Molecular FormulaC16H13F5N4O2
Molecular Weight388.30 g/mol
Exact Mass388.10
IUPAC Name1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILESO=C(CC(=O)N1CCn2c(nnc2C(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H13F5N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(26)5-14(27)24-1-2-25-13(7-24)22-23-16(25)15(20)21/h4,6,15H,1-3,5,7H2
InChIKeyNHQVZPIXHCYFMW-UHFFFAOYSA-N
XLogP2.18
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-3-en-1-one
CID 159084286
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
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
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
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
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
(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
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 10026124
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
1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
CID 123498082
2,2-dimethyl-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]propanamide
CID 122396166
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The IUPAC name of 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione (CID 156627214) is 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The canonical SMILES for 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione is O=C(CC(=O)N1CCn2c(nnc2C(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The InChIKey is NHQVZPIXHCYFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(26)5-14(27)24-1-2-25-13(7-24)22-23-16(25)15(20)21/h4,6,15H,1-3,5,7H2.
What are the key properties of 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione has a molecular weight of 388.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione is sourced from PubChem (CID 156627214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).