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

C17H15ClN4 — CID 70979369

IUPAC6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H15ClN4/c1-12-19-20-17-10-11-21(14-8-6-13(18)7-9-14)15-4-2-3-5-16(15)22(12)17/h2-9H,10-11H2,1H3
InChIKeyUDWJQYGRVSVZED-UHFFFAOYSA-N
MW310.79 g/mol
LogP3.92
Rot. Bonds1

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

6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979369) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979369
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H15ClN4/c1-12-19-20-17-10-11-21(14-8-6-13(18)7-9-14)15-4-2-3-5-16(15)22(12)17/h2-9H,10-11H2,1H3
InChIKeyUDWJQYGRVSVZED-UHFFFAOYSA-N
XLogP3.92
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979369) is 6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is UDWJQYGRVSVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4/c1-12-19-20-17-10-11-21(14-8-6-13(18)7-9-14)15-4-2-3-5-16(15)22(12)17/h2-9H,10-11H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 310.79 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).