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

C21H27ClN4O — CID 46213442

IUPAC8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(C3CCC(OC4CCCC4)CC3)n1-2
InChIInChI=1S/C21H27ClN4O/c22-16-7-10-19-15(11-16)12-23-13-20-24-25-21(26(19)20)14-5-8-18(9-6-14)27-17-3-1-2-4-17/h7,10-11,14,17-18,23H,1-6,8-9,12-13H2
InChIKeyFYRJOJFRIUZXOF-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.51
Rot. Bonds3

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

8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46213442) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46213442
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(C3CCC(OC4CCCC4)CC3)n1-2
InChIInChI=1S/C21H27ClN4O/c22-16-7-10-19-15(11-16)12-23-13-20-24-25-21(26(19)20)14-5-8-18(9-6-14)27-17-3-1-2-4-17/h7,10-11,14,17-18,23H,1-6,8-9,12-13H2
InChIKeyFYRJOJFRIUZXOF-UHFFFAOYSA-N
XLogP4.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 70334067
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
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-pyrimidin-2-ylcyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493212
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-(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-(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]-5-ethyl-1,2-oxazole;hydrochloride
CID 67460839
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
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-[1,2]oxazolo[4,5-b]pyridine
CID 54577505

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46213442) is 8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)CNCc1nnc(C3CCC(OC4CCCC4)CC3)n1-2.
What is the InChIKey of 8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is FYRJOJFRIUZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c22-16-7-10-19-15(11-16)12-23-13-20-24-25-21(26(19)20)14-5-8-18(9-6-14)27-17-3-1-2-4-17/h7,10-11,14,17-18,23H,1-6,8-9,12-13H2.
What are the key properties of 8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 386.93 g/mol, XLogP of 4.51, 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-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46213442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).