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

C22H24ClN5 — CID 137485026

IUPAC8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H24ClN5/c1-26-14-17-13-18(23)7-8-20(17)28-21(15-26)24-25-22(28)16-9-11-27(12-10-16)19-5-3-2-4-6-19/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyBLGCUDXIAYPRFP-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.25
Rot. Bonds2

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

8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485026) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485026
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H24ClN5/c1-26-14-17-13-18(23)7-8-20(17)28-21(15-26)24-25-22(28)16-9-11-27(12-10-16)19-5-3-2-4-6-19/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyBLGCUDXIAYPRFP-UHFFFAOYSA-N
XLogP4.25
TPSA37.19 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 ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-5-methyl-1-[1-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485248
[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(1-fluorocyclopropyl)methanone
CID 137484930
8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 58465567
8-chloro-1-[4-(6-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494553
1-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 11270862
1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137485277
8-chloro-1-[4-(6-fluoro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494679
8-chloro-5-methyl-1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493469
8-chloro-5-methyl-1-[4-(6-propan-2-yl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494419
8-chloro-5-methyl-1-(4-pyridin-2-ylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53476936
1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride
CID 142777614
methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate
CID 21064041

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485026) is 8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is BLGCUDXIAYPRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5/c1-26-14-17-13-18(23)7-8-20(17)28-21(15-26)24-25-22(28)16-9-11-27(12-10-16)19-5-3-2-4-6-19/h2-8,13,16H,9-12,14-15H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 393.92 g/mol, XLogP of 4.25, 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-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).