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

C22H23ClN4O — CID 46234112

IUPAC8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(C3CCC(Oc4ccccc4)CC3)n1-2
InChIInChI=1S/C22H23ClN4O/c23-17-8-11-20-16(12-17)13-24-14-21-25-26-22(27(20)21)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18/h1-5,8,11-12,15,19,24H,6-7,9-10,13-14H2
InChIKeyCHGCRGUWOVZDHK-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.63
Rot. Bonds3

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

8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46234112) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46234112
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(C3CCC(Oc4ccccc4)CC3)n1-2
InChIInChI=1S/C22H23ClN4O/c23-17-8-11-20-16(12-17)13-24-14-21-25-26-22(27(20)21)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18/h1-5,8,11-12,15,19,24H,6-7,9-10,13-14H2
InChIKeyCHGCRGUWOVZDHK-UHFFFAOYSA-N
XLogP4.63
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Balovaptan
CID 46200932
8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 162676461
8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 827324
N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155534563
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-9-chloro-1-(2-methoxyphenyl)-4-methyl-
CID 3041407
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-8-chloro-1-(p-methoxyphenyl)-4-methyl-
CID 3041412
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine
CID 13914879
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-(3-methoxyphenyl)-N,N-dimethylethanamine
CID 13914880
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-(2-methoxyphenyl)-N,N-dimethylethanamine
CID 20188516
8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46213539
Tert-butyl 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46234110
8-Chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46234113

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46234112) is 8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)CNCc1nnc(C3CCC(Oc4ccccc4)CC3)n1-2.
What is the InChIKey of 8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is CHGCRGUWOVZDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-17-8-11-20-16(12-17)13-24-14-21-25-26-22(27(20)21)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18/h1-5,8,11-12,15,19,24H,6-7,9-10,13-14H2.
What are the key properties of 8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 394.91 g/mol, XLogP of 4.63, 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-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46234112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).