3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C16H16F6N5O+ — CID 143828355

IUPAC3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESNC(CC(=O)N1CC[n+]2c(C(F)(F)F)n[nH]c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/p+1
InChIKeyMFFMDFFZMYYVKS-UHFFFAOYSA-O
MW408.33 g/mol
LogP1.44
Rot. Bonds4

About 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 143828355) has the molecular formula C16H16F6N5O+ and a molecular weight of 408.33 g/mol. Its IUPAC name is 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID143828355
Molecular FormulaC16H16F6N5O+
Molecular Weight408.33 g/mol
Exact Mass408.13
IUPAC Name3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESNC(CC(=O)N1CC[n+]2c(C(F)(F)F)n[nH]c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/p+1
InChIKeyMFFMDFFZMYYVKS-UHFFFAOYSA-O
XLogP1.44
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;methanamine
CID 46912675
(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
(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87722832
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
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;N,N-dimethylmethanamine
CID 46912677
(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87723004
(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
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl] methyl carbonate
CID 90309317
N-[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-methylacetamide
CID 75038235
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 143828355) is 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is NC(CC(=O)N1CC[n+]2c(C(F)(F)F)n[nH]c2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is MFFMDFFZMYYVKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/p+1.
What are the key properties of 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 408.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 143828355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).