8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C21H22ClN7 — CID 21492787

IUPAC8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCC1N=C(c2ccccn2)c2cc(Cl)ccc2-n2c1nnc2N1CCNCC1
InChIInChI=1S/C21H22ClN7/c1-2-16-20-26-27-21(28-11-9-23-10-12-28)29(20)18-7-6-14(22)13-15(18)19(25-16)17-5-3-4-8-24-17/h3-8,13,16,23H,2,9-12H2,1H3
InChIKeyYPMWQPHQTHSIKY-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.03
Rot. Bonds3

About 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21492787) has the molecular formula C21H22ClN7 and a molecular weight of 407.91 g/mol. Its IUPAC name is 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21492787
Molecular FormulaC21H22ClN7
Molecular Weight407.91 g/mol
Exact Mass407.16
IUPAC Name8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCC1N=C(c2ccccn2)c2cc(Cl)ccc2-n2c1nnc2N1CCNCC1
InChIInChI=1S/C21H22ClN7/c1-2-16-20-26-27-21(28-11-9-23-10-12-28)29(20)18-7-6-14(22)13-15(18)19(25-16)17-5-3-4-8-24-17/h3-8,13,16,23H,2,9-12H2,1H3
InChIKeyYPMWQPHQTHSIKY-UHFFFAOYSA-N
XLogP3.03
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21492787) is 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCC1N=C(c2ccccn2)c2cc(Cl)ccc2-n2c1nnc2N1CCNCC1.
What is the InChIKey of 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is YPMWQPHQTHSIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7/c1-2-16-20-26-27-21(28-11-9-23-10-12-28)29(20)18-7-6-14(22)13-15(18)19(25-16)17-5-3-4-8-24-17/h3-8,13,16,23H,2,9-12H2,1H3.
What are the key properties of 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 407.91 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21492787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).