8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

C23H23Cl2F3N4O — CID 67421057

IUPAC8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)c1
InChIInChI=1S/C23H22ClF3N4O.ClH/c24-17-6-9-20-15(10-17)12-28-13-21-29-30-22(31(20)21)14-4-7-18(8-5-14)32-19-3-1-2-16(11-19)23(25,26)27;/h1-3,6,9-11,14,18,28H,4-5,7-8,12-13H2;1H
InChIKeyAPJJEEPEBFPPCQ-UHFFFAOYSA-N
MW499.36 g/mol
LogP6.07
Rot. Bonds3

About 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (PubChem CID 67421057) has the molecular formula C23H23Cl2F3N4O and a molecular weight of 499.36 g/mol. Its IUPAC name is 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
PubChem CID67421057
Molecular FormulaC23H23Cl2F3N4O
Molecular Weight499.36 g/mol
Exact Mass498.12
IUPAC Name8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)c1
InChIInChI=1S/C23H22ClF3N4O.ClH/c24-17-6-9-20-15(10-17)12-28-13-21-29-30-22(31(20)21)14-4-7-18(8-5-14)32-19-3-1-2-16(11-19)23(25,26)27;/h1-3,6,9-11,14,18,28H,4-5,7-8,12-13H2;1H
InChIKeyAPJJEEPEBFPPCQ-UHFFFAOYSA-N
XLogP6.07
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 46234751
8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 46235656
8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 67421642
8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 67369731
8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46213442
8-chloro-1-[4-(4,4,4-trifluorobutan-2-yloxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 68594571
8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 70334067
8-chloro-1-(4-pyrimidin-2-ylcyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493212
1-(4-butan-2-yloxycyclohexyl)-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46213312
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride
CID 67435040
8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid
CID 141433487
2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
CID 54589168

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (CID 67421057) is 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.
What is the SMILES notation for 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is Cl.FC(F)(F)c1cccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)c1.
What is the InChIKey of 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The InChIKey is APJJEEPEBFPPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O.ClH/c24-17-6-9-20-15(10-17)12-28-13-21-29-30-22(31(20)21)14-4-7-18(8-5-14)32-19-3-1-2-16(11-19)23(25,26)27;/h1-3,6,9-11,14,18,28H,4-5,7-8,12-13H2;1H.
What are the key properties of 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 499.36 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 67421057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).