5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

C24H22N4O — CID 44825490

IUPAC5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(CN2Cc3cnnn3-c3ccccc3C2c2ccccc2)cc1
InChIInChI=1S/C24H22N4O/c1-29-21-13-11-18(12-14-21)16-27-17-20-15-25-26-28(20)23-10-6-5-9-22(23)24(27)19-7-3-2-4-8-19/h2-15,24H,16-17H2,1H3
InChIKeyIEQMURWJGQAPFD-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.38
Rot. Bonds4

About 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 44825490) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID44825490
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(CN2Cc3cnnn3-c3ccccc3C2c2ccccc2)cc1
InChIInChI=1S/C24H22N4O/c1-29-21-13-11-18(12-14-21)16-27-17-20-15-25-26-28(20)23-10-6-5-9-22(23)24(27)19-7-3-2-4-8-19/h2-15,24H,16-17H2,1H3
InChIKeyIEQMURWJGQAPFD-UHFFFAOYSA-N
XLogP4.38
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 44825490) is 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is COc1ccc(CN2Cc3cnnn3-c3ccccc3C2c2ccccc2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is IEQMURWJGQAPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O/c1-29-21-13-11-18(12-14-21)16-27-17-20-15-25-26-28(20)23-10-6-5-9-22(23)24(27)19-7-3-2-4-8-19/h2-15,24H,16-17H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 382.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 44825490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).