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

C18H24Cl2N4O — CID 67369731

IUPAC8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCCOC1CCC(c2nnc3n2-c2ccc(Cl)cc2CNC3)CC1.Cl
InChIInChI=1S/C18H23ClN4O.ClH/c1-2-24-15-6-3-12(4-7-15)18-22-21-17-11-20-10-13-9-14(19)5-8-16(13)23(17)18;/h5,8-9,12,15,20H,2-4,6-7,10-11H2,1H3;1H
InChIKeyBEKRHYAMHMAGFM-UHFFFAOYSA-N
MW383.32 g/mol
LogP4.01
Rot. Bonds3

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

8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (PubChem CID 67369731) has the molecular formula C18H24Cl2N4O and a molecular weight of 383.32 g/mol. Its IUPAC name is 8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
PubChem CID67369731
Molecular FormulaC18H24Cl2N4O
Molecular Weight383.32 g/mol
Exact Mass382.13
IUPAC Name8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCCOC1CCC(c2nnc3n2-c2ccc(Cl)cc2CNC3)CC1.Cl
InChIInChI=1S/C18H23ClN4O.ClH/c1-2-24-15-6-3-12(4-7-15)18-22-21-17-11-20-10-13-9-14(19)5-8-16(13)23(17)18;/h5,8-9,12,15,20H,2-4,6-7,10-11H2,1H3;1H
InChIKeyBEKRHYAMHMAGFM-UHFFFAOYSA-N
XLogP4.01
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-butan-2-yloxycyclohexyl)-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46213312
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-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 46235656
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-(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-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 46234751
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride
CID 67460839
8-chloro-1-(4-pyrimidin-2-ylcyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493212
8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 67372772
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
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
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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (CID 67369731) is 8-chloro-1-(4-ethoxycyclohexyl)-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-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is CCOC1CCC(c2nnc3n2-c2ccc(Cl)cc2CNC3)CC1.Cl.
What is the InChIKey of 8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The InChIKey is BEKRHYAMHMAGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O.ClH/c1-2-24-15-6-3-12(4-7-15)18-22-21-17-11-20-10-13-9-14(19)5-8-16(13)23(17)18;/h5,8-9,12,15,20H,2-4,6-7,10-11H2,1H3;1H.
What are the key properties of 8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 383.32 g/mol, XLogP of 4.01, 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-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 67369731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).