8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

C21H24N4O — CID 51360933

IUPAC8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(-c2ccc3c(c2)CN(CC(C)C)Cc2cnnn2-3)cc1
InChIInChI=1S/C21H24N4O/c1-15(2)12-24-13-18-10-17(16-4-7-20(26-3)8-5-16)6-9-21(18)25-19(14-24)11-22-23-25/h4-11,15H,12-14H2,1-3H3
InChIKeyHWJDCACFWIGPOS-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.91
Rot. Bonds4

About 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360933) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360933
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(-c2ccc3c(c2)CN(CC(C)C)Cc2cnnn2-3)cc1
InChIInChI=1S/C21H24N4O/c1-15(2)12-24-13-18-10-17(16-4-7-20(26-3)8-5-16)6-9-21(18)25-19(14-24)11-22-23-25/h4-11,15H,12-14H2,1-3H3
InChIKeyHWJDCACFWIGPOS-UHFFFAOYSA-N
XLogP3.91
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 51360933) is 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is COc1ccc(-c2ccc3c(c2)CN(CC(C)C)Cc2cnnn2-3)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is HWJDCACFWIGPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15(2)12-24-13-18-10-17(16-4-7-20(26-3)8-5-16)6-9-21(18)25-19(14-24)11-22-23-25/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 348.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-5-(2-methylpropyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).