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

C21H19ClN6 — CID 71003542

IUPAC6-(4-chlorophenyl)-1-methyl-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)CC2
InChIInChI=1S/C21H19ClN6/c1-14-24-25-21-9-10-27(18-6-4-17(22)5-7-18)20-11-15(3-8-19(20)28(14)21)16-12-23-26(2)13-16/h3-8,11-13H,9-10H2,1-2H3
InChIKeyYKWIZXQJCBCRME-UHFFFAOYSA-N
MW390.88 g/mol
LogP4.32
Rot. Bonds2

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

6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 71003542) has the molecular formula C21H19ClN6 and a molecular weight of 390.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-methyl-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-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID71003542
Molecular FormulaC21H19ClN6
Molecular Weight390.88 g/mol
Exact Mass390.14
IUPAC Name6-(4-chlorophenyl)-1-methyl-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)CC2
InChIInChI=1S/C21H19ClN6/c1-14-24-25-21-9-10-27(18-6-4-17(22)5-7-18)20-11-15(3-8-19(20)28(14)21)16-12-23-26(2)13-16/h3-8,11-13H,9-10H2,1-2H3
InChIKeyYKWIZXQJCBCRME-UHFFFAOYSA-N
XLogP4.32
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-methyl-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-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 71003542) is 6-(4-chlorophenyl)-1-methyl-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-methyl-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-methyl-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)CC2.
What is the InChIKey of 6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is YKWIZXQJCBCRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6/c1-14-24-25-21-9-10-27(18-6-4-17(22)5-7-18)20-11-15(3-8-19(20)28(14)21)16-12-23-26(2)13-16/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 390.88 g/mol, XLogP of 4.32, 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-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 71003542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).