8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine

C17H16N4O — CID 51360881

IUPAC8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(-c2ccc3c(c2)CNCc2cnnn2-3)cc1
InChIInChI=1S/C17H16N4O/c1-22-16-5-2-12(3-6-16)13-4-7-17-14(8-13)9-18-10-15-11-19-20-21(15)17/h2-8,11,18H,9-10H2,1H3
InChIKeyPHHBKNYXGAPFHR-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.55
Rot. Bonds2

About 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine

8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360881) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360881
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(-c2ccc3c(c2)CNCc2cnnn2-3)cc1
InChIInChI=1S/C17H16N4O/c1-22-16-5-2-12(3-6-16)13-4-7-17-14(8-13)9-18-10-15-11-19-20-21(15)17/h2-8,11,18H,9-10H2,1H3
InChIKeyPHHBKNYXGAPFHR-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 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine (CID 51360881) is 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine is COc1ccc(-c2ccc3c(c2)CNCc2cnnn2-3)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is PHHBKNYXGAPFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-22-16-5-2-12(3-6-16)13-4-7-17-14(8-13)9-18-10-15-11-19-20-21(15)17/h2-8,11,18H,9-10H2,1H3.
What are the key properties of 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
8-(4-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 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).