6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C21H17ClF3N3O — CID 126606347

IUPAC6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCCC1C=C(c2ccc(Cl)cc2)c2cc(OC(F)(F)F)ccc2-n2c(C)nnc21
InChIInChI=1S/C21H17ClF3N3O/c1-3-13-10-17(14-4-6-15(22)7-5-14)18-11-16(29-21(23,24)25)8-9-19(18)28-12(2)26-27-20(13)28/h4-11,13H,3H2,1-2H3
InChIKeyGECJDPZZBBEMPI-UHFFFAOYSA-N
MW419.83 g/mol
LogP6.07
Rot. Bonds3

About 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 126606347) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID126606347
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCCC1C=C(c2ccc(Cl)cc2)c2cc(OC(F)(F)F)ccc2-n2c(C)nnc21
InChIInChI=1S/C21H17ClF3N3O/c1-3-13-10-17(14-4-6-15(22)7-5-14)18-11-16(29-21(23,24)25)8-9-19(18)28-12(2)26-27-20(13)28/h4-11,13H,3H2,1-2H3
InChIKeyGECJDPZZBBEMPI-UHFFFAOYSA-N
XLogP6.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine with MolForge

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Related Compounds

Methyl (2r)-2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]propanoate
CID 86277842
Methyl (2r)-2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]butanoate
CID 86277843
Butyl [(4S)-6-(4-chlorophenyl)-1-methyl-8-(methyloxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 52935914
Ethyl (S)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)acetate
CID 52935916
methyl[(4S)-6-(4-chlorophenyl)-1-methyl-8-(methyloxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 52936135
Preparation of (R)-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f]-[1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)methyl methanesulfonate
CID 91971319
Preparation of (R)-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)methyl ethanesulfonate
CID 118437925
3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazole
CID 1037079
N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155534563
I-BET762 carboxylic acid
CID 67173666
US9663523, Example 50
CID 73775695
US9663523, Example 54
CID 73775822

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 126606347) is 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is CCC1C=C(c2ccc(Cl)cc2)c2cc(OC(F)(F)F)ccc2-n2c(C)nnc21.
What is the InChIKey of 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is GECJDPZZBBEMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c1-3-13-10-17(14-4-6-15(22)7-5-14)18-11-16(29-21(23,24)25)8-9-19(18)28-12(2)26-27-20(13)28/h4-11,13H,3H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 419.83 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 126606347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).