9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C20H19Cl2N7 — CID 21492767

IUPAC9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1CCN(c2nnc3n2-c2c(ccc(Cl)c2Cl)C(c2ccccn2)=NC3)CC1
InChIInChI=1S/C20H19Cl2N7/c1-27-8-10-28(11-9-27)20-26-25-16-12-24-18(15-4-2-3-7-23-15)13-5-6-14(21)17(22)19(13)29(16)20/h2-7H,8-12H2,1H3
InChIKeyDTBPHZYDLGIUKI-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.07
Rot. Bonds2

About 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21492767) has the molecular formula C20H19Cl2N7 and a molecular weight of 428.33 g/mol. Its IUPAC name is 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21492767
Molecular FormulaC20H19Cl2N7
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC Name9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1CCN(c2nnc3n2-c2c(ccc(Cl)c2Cl)C(c2ccccn2)=NC3)CC1
InChIInChI=1S/C20H19Cl2N7/c1-27-8-10-28(11-9-27)20-26-25-16-12-24-18(15-4-2-3-7-23-15)13-5-6-14(21)17(22)19(13)29(16)20/h2-7H,8-12H2,1H3
InChIKeyDTBPHZYDLGIUKI-UHFFFAOYSA-N
XLogP3.07
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21492833
1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495139
1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine
CID 21495141
1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 154148139
7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495134
1-[2-(2,3-dichlorophenyl)-4-pyridinyl]-4-methylpiperazine
CID 25218276
2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione
CID 21494838
N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
CID 70090326
7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495154
8,9-diethyl-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 155237187
3,4-dichloro-2-(4-methylpiperazin-1-yl)aniline
CID 141211045
7-(4-methylpiperazin-1-yl)-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine
CID 175888449

Frequently Asked Questions

What is the IUPAC name of 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21492767) is 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1CCN(c2nnc3n2-c2c(ccc(Cl)c2Cl)C(c2ccccn2)=NC3)CC1.
What is the InChIKey of 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is DTBPHZYDLGIUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N7/c1-27-8-10-28(11-9-27)20-26-25-16-12-24-18(15-4-2-3-7-23-15)13-5-6-14(21)17(22)19(13)29(16)20/h2-7H,8-12H2,1H3.
What are the key properties of 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 428.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dichloro-1-(4-methylpiperazin-1-yl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21492767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).