3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone

C21H17F3N4O — CID 166246807

IUPAC3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC2CC2C1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)16-7-4-8-17(10-16)28-19(13-5-2-1-3-6-13)25-18(26-28)20(29)27-11-14-9-15(14)12-27/h1-8,10,14-15H,9,11-12H2
InChIKeyYTYTUHNVDLYMRY-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.05
Rot. Bonds3

About 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone

3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone (PubChem CID 166246807) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone
PubChem CID166246807
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC2CC2C1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)16-7-4-8-17(10-16)28-19(13-5-2-1-3-6-13)25-18(26-28)20(29)27-11-14-9-15(14)12-27/h1-8,10,14-15H,9,11-12H2
InChIKeyYTYTUHNVDLYMRY-UHFFFAOYSA-N
XLogP4.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[4-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonyl]piperazin-1-yl]acetamide
CID 43020034
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 50745756
phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 16543576
(2-cyclopropyl-6-methylmorpholin-4-yl)-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 166219278
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 2479006
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799070
(4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 4831219
[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3632123
(1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone
CID 166246859
N-methyl-1-(3-methylphenyl)-N-(1-methylpyrrolidin-3-yl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 42692790
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 17052372
(2-methyl-4-phenyl-1,3-oxazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 71511489

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone?
The IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone (CID 166246807) is 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone is O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC2CC2C1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone?
The InChIKey is YTYTUHNVDLYMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)16-7-4-8-17(10-16)28-19(13-5-2-1-3-6-13)25-18(26-28)20(29)27-11-14-9-15(14)12-27/h1-8,10,14-15H,9,11-12H2.
What are the key properties of 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone?
3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone has a molecular weight of 398.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 166246807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).