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

C19H24ClN5 — CID 137486974

IUPAC8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CCNCC3)C2)CC1
InChIInChI=1S/C19H24ClN5/c1-19(6-7-19)24-11-14-10-15(20)2-3-16(14)25-17(12-24)22-23-18(25)13-4-8-21-9-5-13/h2-3,10,13,21H,4-9,11-12H2,1H3
InChIKeyPBZJORGPBQSOQR-UHFFFAOYSA-N
MW357.89 g/mol
LogP3.26
Rot. Bonds2

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

8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486974) has the molecular formula C19H24ClN5 and a molecular weight of 357.89 g/mol. Its IUPAC name is 8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137486974
Molecular FormulaC19H24ClN5
Molecular Weight357.89 g/mol
Exact Mass357.17
IUPAC Name8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CCNCC3)C2)CC1
InChIInChI=1S/C19H24ClN5/c1-19(6-7-19)24-11-14-10-15(20)2-3-16(14)25-17(12-24)22-23-18(25)13-4-8-21-9-5-13/h2-3,10,13,21H,4-9,11-12H2,1H3
InChIKeyPBZJORGPBQSOQR-UHFFFAOYSA-N
XLogP3.26
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 70334067
8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486516
8-chloro-5-(1-methylcyclopropyl)-1-(2-pyrimidin-4-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485304
8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486191
[4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 137486044
8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486521
[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-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485705
8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485026
6-[6-[8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyridine-2-carbonitrile
CID 137486400
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
8-chloro-5-methyl-1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493469

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486974) is 8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CCNCC3)C2)CC1.
What is the InChIKey of 8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is PBZJORGPBQSOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5/c1-19(6-7-19)24-11-14-10-15(20)2-3-16(14)25-17(12-24)22-23-18(25)13-4-8-21-9-5-13/h2-3,10,13,21H,4-9,11-12H2,1H3.
What are the key properties of 8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 357.89 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).