3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine

C17H16N4O — CID 70259344

IUPAC3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccccc1-c1nnn2c1CNCc1ccccc1-2
InChIInChI=1S/C17H16N4O/c1-22-16-9-5-3-7-13(16)17-15-11-18-10-12-6-2-4-8-14(12)21(15)20-19-17/h2-9,18H,10-11H2,1H3
InChIKeyPCABVJVVWODCIP-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.55
Rot. Bonds2

About 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine

3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine (PubChem CID 70259344) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
PubChem CID70259344
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccccc1-c1nnn2c1CNCc1ccccc1-2
InChIInChI=1S/C17H16N4O/c1-22-16-9-5-3-7-13(16)17-15-11-18-10-12-6-2-4-8-14(12)21(15)20-19-17/h2-9,18H,10-11H2,1H3
InChIKeyPCABVJVVWODCIP-UHFFFAOYSA-N
XLogP2.55
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine (CID 70259344) is 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine is COc1ccccc1-c1nnn2c1CNCc1ccccc1-2.
What is the InChIKey of 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is PCABVJVVWODCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-22-16-9-5-3-7-13(16)17-15-11-18-10-12-6-2-4-8-14(12)21(15)20-19-17/h2-9,18H,10-11H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 292.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 70259344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).