7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine

C17H15ClN4 — CID 126521168

IUPAC7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H15ClN4/c1-12-17-15-4-2-3-5-16(15)21(10-11-22(17)20-19-12)14-8-6-13(18)7-9-14/h2-9H,10-11H2,1H3
InChIKeyJBKUGHMRISDLDL-UHFFFAOYSA-N
MW310.79 g/mol
LogP4.06
Rot. Bonds1

About 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine

7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (PubChem CID 126521168) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
PubChem CID126521168
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H15ClN4/c1-12-17-15-4-2-3-5-16(15)21(10-11-22(17)20-19-12)14-8-6-13(18)7-9-14/h2-9H,10-11H2,1H3
InChIKeyJBKUGHMRISDLDL-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The IUPAC name of 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (CID 126521168) is 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.
What is the SMILES notation for 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The canonical SMILES for 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2.
What is the InChIKey of 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The InChIKey is JBKUGHMRISDLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4/c1-12-17-15-4-2-3-5-16(15)21(10-11-22(17)20-19-12)14-8-6-13(18)7-9-14/h2-9H,10-11H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine has a molecular weight of 310.79 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is sourced from PubChem (CID 126521168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).