8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C22H24ClN5 — CID 53494275

IUPAC8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C22H24ClN5/c1-27-13-17-12-18(23)9-10-20(17)28-21(14-27)25-26-22(28)16-7-5-15(6-8-16)19-4-2-3-11-24-19/h2-4,9-12,15-16H,5-8,13-14H2,1H3
InChIKeyVYCNWLPRJYTMDH-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.70
Rot. Bonds2

About 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 53494275) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID53494275
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C22H24ClN5/c1-27-13-17-12-18(23)9-10-20(17)28-21(14-27)25-26-22(28)16-7-5-15(6-8-16)19-4-2-3-11-24-19/h2-4,9-12,15-16H,5-8,13-14H2,1H3
InChIKeyVYCNWLPRJYTMDH-UHFFFAOYSA-N
XLogP4.70
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 53494275) is 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ccccn3)CC2)C1.
What is the InChIKey of 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is VYCNWLPRJYTMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5/c1-27-13-17-12-18(23)9-10-20(17)28-21(14-27)25-26-22(28)16-7-5-15(6-8-16)19-4-2-3-11-24-19/h2-4,9-12,15-16H,5-8,13-14H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 393.92 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 53494275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).