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

C22H23Cl2N5 — CID 53493752

IUPAC8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ncccc3Cl)CC2)C1
InChIInChI=1S/C22H23Cl2N5/c1-28-12-16-11-17(23)8-9-19(16)29-20(13-28)26-27-22(29)15-6-4-14(5-7-15)21-18(24)3-2-10-25-21/h2-3,8-11,14-15H,4-7,12-13H2,1H3
InChIKeyMALUZSOXGWEOIR-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.36
Rot. Bonds2

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

8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 53493752) has the molecular formula C22H23Cl2N5 and a molecular weight of 428.37 g/mol. Its IUPAC name is 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID53493752
Molecular FormulaC22H23Cl2N5
Molecular Weight428.37 g/mol
Exact Mass427.13
IUPAC Name8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ncccc3Cl)CC2)C1
InChIInChI=1S/C22H23Cl2N5/c1-28-12-16-11-17(23)8-9-19(16)29-20(13-28)26-27-22(29)15-6-4-14(5-7-15)21-18(24)3-2-10-25-21/h2-3,8-11,14-15H,4-7,12-13H2,1H3
InChIKeyMALUZSOXGWEOIR-UHFFFAOYSA-N
XLogP5.36
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 53493752) is 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ncccc3Cl)CC2)C1.
What is the InChIKey of 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is MALUZSOXGWEOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5/c1-28-12-16-11-17(23)8-9-19(16)29-20(13-28)26-27-22(29)15-6-4-14(5-7-15)21-18(24)3-2-10-25-21/h2-3,8-11,14-15H,4-7,12-13H2,1H3.
What are the key properties of 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 428.37 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 53493752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).