5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine

C22H19ClN6 — CID 126564470

IUPAC5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
SMILESCc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H19ClN6/c1-14-22-19-8-2-15(16-3-9-21(24)25-13-16)12-20(19)28(10-11-29(22)27-26-14)18-6-4-17(23)5-7-18/h2-9,12-13H,10-11H2,1H3,(H2,24,25)
InChIKeyPUTQASIWNBKTDJ-UHFFFAOYSA-N
MW402.89 g/mol
LogP4.70
Rot. Bonds2

About 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine

5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine (PubChem CID 126564470) has the molecular formula C22H19ClN6 and a molecular weight of 402.89 g/mol. Its IUPAC name is 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
PubChem CID126564470
Molecular FormulaC22H19ClN6
Molecular Weight402.89 g/mol
Exact Mass402.14
IUPAC Name5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
SMILESCc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H19ClN6/c1-14-22-19-8-2-15(16-3-9-21(24)25-13-16)12-20(19)28(10-11-29(22)27-26-14)18-6-4-17(23)5-7-18/h2-9,12-13H,10-11H2,1H3,(H2,24,25)
InChIKeyPUTQASIWNBKTDJ-UHFFFAOYSA-N
XLogP4.70
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4s)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepin-8-Yl]pyridin-2-Amine
CID 71003537
5-[(4r)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepin-8-Yl]pyridin-2-Amine
CID 71466419
5-[6-(4-Chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
CID 70675736
(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 71466420
US10167292, Example 12
CID 126563516
US10167292, Example 7
CID 126564427
8-Chloro-2-phenyl-2H-pyrazolo[3,4-c]quinolin-4-ylamine
CID 10565773
2-(4-Chloro-phenyl)-2H-pyrazolo[3,4-c]quinolin-4-ylamine
CID 10613752
2-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)-N-(pyridin-4-ylmethyl)aniline
CID 44565142
5-[7-(4-chlorophenyl)-1-methyl-5H-triazolo[5,1-a][2,4]benzodiazepin-9-yl]pyridin-2-amine
CID 145979405
6-[1-(4-Chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine
CID 163214059
8-Chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494275

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine?
The IUPAC name of 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine (CID 126564470) is 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine.
What is the SMILES notation for 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine?
The canonical SMILES for 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine is Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2.
What is the InChIKey of 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine?
The InChIKey is PUTQASIWNBKTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6/c1-14-22-19-8-2-15(16-3-9-21(24)25-13-16)12-20(19)28(10-11-29(22)27-26-14)18-6-4-17(23)5-7-18/h2-9,12-13H,10-11H2,1H3,(H2,24,25).
What are the key properties of 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine?
5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine has a molecular weight of 402.89 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine is sourced from PubChem (CID 126564470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).