7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine

C22H20F3N3O — CID 118448135

IUPAC7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1CC=CC(c2ccn3ncnc3c2)=C(c2cccc(OC(F)(F)F)c2)C1C
InChIInChI=1S/C22H20F3N3O/c1-14-5-3-8-19(16-9-10-28-20(12-16)26-13-27-28)21(15(14)2)17-6-4-7-18(11-17)29-22(23,24)25/h3-4,6-15H,5H2,1-2H3
InChIKeyQVUKDHKZLULWKP-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.77
Rot. Bonds3

About 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine

7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 118448135) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID118448135
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1CC=CC(c2ccn3ncnc3c2)=C(c2cccc(OC(F)(F)F)c2)C1C
InChIInChI=1S/C22H20F3N3O/c1-14-5-3-8-19(16-9-10-28-20(12-16)26-13-27-28)21(15(14)2)17-6-4-7-18(11-17)29-22(23,24)25/h3-4,6-15H,5H2,1-2H3
InChIKeyQVUKDHKZLULWKP-UHFFFAOYSA-N
XLogP5.77
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 176939255
7-[(2-methylpropan-2-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridine
CID 171444719
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 66598032
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402
2-(4,4-difluorocyclohexyl)-5-methyl-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydropyrazole
CID 139397532
2-bromo-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 126674393
2-[3-(trifluoromethoxy)phenyl]thiophene
CID 69382382
3-fluoro-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 133089266
6-propan-2-yl-7-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridine
CID 168797814
2-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 20709419

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 118448135) is 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine is CC1CC=CC(c2ccn3ncnc3c2)=C(c2cccc(OC(F)(F)F)c2)C1C.
What is the InChIKey of 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is QVUKDHKZLULWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-14-5-3-8-19(16-9-10-28-20(12-16)26-13-27-28)21(15(14)2)17-6-4-7-18(11-17)29-22(23,24)25/h3-4,6-15H,5H2,1-2H3.
What are the key properties of 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine?
7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 399.42 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dimethyl-2-[3-(trifluoromethoxy)phenyl]cyclohepta-1,6-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 118448135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).