6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C22H21ClN6 — CID 70978981

IUPAC6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(Cl)cc1)CC2C
InChIInChI=1S/C22H21ClN6/c1-14-12-28(19-7-5-18(23)6-8-19)21-10-16(17-11-24-27(3)13-17)4-9-20(21)29-15(2)25-26-22(14)29/h4-11,13-14H,12H2,1-3H3
InChIKeyLBDRDYUVCKUZQG-UHFFFAOYSA-N
MW404.91 g/mol
LogP4.88
Rot. Bonds2

About 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70978981) has the molecular formula C22H21ClN6 and a molecular weight of 404.91 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70978981
Molecular FormulaC22H21ClN6
Molecular Weight404.91 g/mol
Exact Mass404.15
IUPAC Name6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(Cl)cc1)CC2C
InChIInChI=1S/C22H21ClN6/c1-14-12-28(19-7-5-18(23)6-8-19)21-10-16(17-11-24-27(3)13-17)4-9-20(21)29-15(2)25-26-22(14)29/h4-11,13-14H,12H2,1-3H3
InChIKeyLBDRDYUVCKUZQG-UHFFFAOYSA-N
XLogP4.88
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70978981) is 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(Cl)cc1)CC2C.
What is the InChIKey of 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is LBDRDYUVCKUZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6/c1-14-12-28(19-7-5-18(23)6-8-19)21-10-16(17-11-24-27(3)13-17)4-9-20(21)29-15(2)25-26-22(14)29/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 404.91 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70978981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).