[(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium

C18H21F6N5+2 — CID 24916943

IUPAC[(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium
SMILES[NH3+][C@H]1C[C@@H]([NH+]2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/p+2/t9-,10?,15-/m0/s1
InChIKeyCNKRZILQBKJWDS-WGXACRJMSA-P
MW421.39 g/mol
LogP1.06
Rot. Bonds2

About [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium

[(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium (PubChem CID 24916943) has the molecular formula C18H21F6N5+2 and a molecular weight of 421.39 g/mol. Its IUPAC name is [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium.

Molecular Properties

Compound Name[(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium
PubChem CID24916943
Molecular FormulaC18H21F6N5+2
Molecular Weight421.39 g/mol
Exact Mass421.17
IUPAC Name[(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium
SMILES[NH3+][C@H]1C[C@@H]([NH+]2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/p+2/t9-,10?,15-/m0/s1
InChIKeyCNKRZILQBKJWDS-WGXACRJMSA-P
XLogP1.06
TPSA62.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium?
The IUPAC name of [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium (CID 24916943) is [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium.
What is the SMILES notation for [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium?
The canonical SMILES for [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium is [NH3+][C@H]1C[C@@H]([NH+]2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F.
What is the InChIKey of [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium?
The InChIKey is CNKRZILQBKJWDS-WGXACRJMSA-P. The full InChI is InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/p+2/t9-,10?,15-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium?
[(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium has a molecular weight of 421.39 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium is sourced from PubChem (CID 24916943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).