1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

C24H30ClN5 — CID 67453119

IUPAC1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCC(C)c1cccc(C2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)n1.Cl
InChIInChI=1S/C24H29N5.ClH/c1-16(2)20-7-5-8-21(26-20)17-10-12-18(13-11-17)24-28-27-23-15-25-14-19-6-3-4-9-22(19)29(23)24;/h3-9,16-18,25H,10-15H2,1-2H3;1H
InChIKeyDEGKMBCSTKWJMR-UHFFFAOYSA-N
MW423.99 g/mol
LogP5.25
Rot. Bonds3

About 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (PubChem CID 67453119) has the molecular formula C24H30ClN5 and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
PubChem CID67453119
Molecular FormulaC24H30ClN5
Molecular Weight423.99 g/mol
Exact Mass423.22
IUPAC Name1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCC(C)c1cccc(C2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)n1.Cl
InChIInChI=1S/C24H29N5.ClH/c1-16(2)20-7-5-8-21(26-20)17-10-12-18(13-11-17)24-28-27-23-15-25-14-19-6-3-4-9-22(19)29(23)24;/h3-9,16-18,25H,10-15H2,1-2H3;1H
InChIKeyDEGKMBCSTKWJMR-UHFFFAOYSA-N
XLogP5.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(6-propan-2-yl-2-pyridinyl)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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (CID 67453119) is 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.
What is the SMILES notation for 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is CC(C)c1cccc(C2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)n1.Cl.
What is the InChIKey of 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The InChIKey is DEGKMBCSTKWJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5.ClH/c1-16(2)20-7-5-8-21(26-20)17-10-12-18(13-11-17)24-28-27-23-15-25-14-19-6-3-4-9-22(19)29(23)24;/h3-9,16-18,25H,10-15H2,1-2H3;1H.
What are the key properties of 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 67453119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).