3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione

C21H21N5O2 — CID 91473751

IUPAC3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)C(Cc2cn(Cc3ccccc3)nn2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H21N5O2/c1-24-18-10-6-7-11-19(18)25(2)21(28)17(20(24)27)12-16-14-26(23-22-16)13-15-8-4-3-5-9-15/h3-11,14,17H,12-13H2,1-2H3
InChIKeyJGQWGQCROMYWNJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.12
Rot. Bonds4

About 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione

3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 91473751) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID91473751
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)C(Cc2cn(Cc3ccccc3)nn2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H21N5O2/c1-24-18-10-6-7-11-19(18)25(2)21(28)17(20(24)27)12-16-14-26(23-22-16)13-15-8-4-3-5-9-15/h3-11,14,17H,12-13H2,1-2H3
InChIKeyJGQWGQCROMYWNJ-UHFFFAOYSA-N
XLogP2.12
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione (CID 91473751) is 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione is CN1C(=O)C(Cc2cn(Cc3ccccc3)nn2)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is JGQWGQCROMYWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-24-18-10-6-7-11-19(18)25(2)21(28)17(20(24)27)12-16-14-26(23-22-16)13-15-8-4-3-5-9-15/h3-11,14,17H,12-13H2,1-2H3.
What are the key properties of 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 375.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 91473751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).