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

C19H19F6N5 — CID 73072323

IUPAC3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
SMILESNC1CC(CN2CCn3c(nnc3C(F)(F)F)C2)=CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H19F6N5/c20-13-7-15(22)14(21)6-12(13)11-2-1-10(5-16(11)26)8-29-3-4-30-17(9-29)27-28-18(30)19(23,24)25/h1,6-7,11,16H,2-5,8-9,26H2
InChIKeyMXJUMTMNYKDOGJ-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.36
Rot. Bonds3

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

3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine (PubChem CID 73072323) has the molecular formula C19H19F6N5 and a molecular weight of 431.38 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
PubChem CID73072323
Molecular FormulaC19H19F6N5
Molecular Weight431.38 g/mol
Exact Mass431.15
IUPAC Name3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
SMILESNC1CC(CN2CCn3c(nnc3C(F)(F)F)C2)=CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H19F6N5/c20-13-7-15(22)14(21)6-12(13)11-2-1-10(5-16(11)26)8-29-3-4-30-17(9-29)27-28-18(30)19(23,24)25/h1,6-7,11,16H,2-5,8-9,26H2
InChIKeyMXJUMTMNYKDOGJ-UHFFFAOYSA-N
XLogP3.36
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2R,5R)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 11509977
7-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 90906313
[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]furan-2-yl]methanamine
CID 64580418
3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
CID 68769191
[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine
CID 107557012
7-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 163351841
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetamide
CID 64579223
7-[(5-chloropyrazin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 103054313
7-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 163356134
7-[(5-ethylfuran-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53186213
4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
CID 136550574
2-cyclopropyl-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazole
CID 165431464

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine?
The IUPAC name of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine (CID 73072323) is 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine?
The canonical SMILES for 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine is NC1CC(CN2CCn3c(nnc3C(F)(F)F)C2)=CCC1c1cc(F)c(F)cc1F.
What is the InChIKey of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine?
The InChIKey is MXJUMTMNYKDOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N5/c20-13-7-15(22)14(21)6-12(13)11-2-1-10(5-16(11)26)8-29-3-4-30-17(9-29)27-28-18(30)19(23,24)25/h1,6-7,11,16H,2-5,8-9,26H2.
What are the key properties of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine?
3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine has a molecular weight of 431.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 73072323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).