2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one

C21H22N4O — CID 51360911

IUPAC2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1Cc2cc(-c3ccccc3)ccc2-n2nncc2C1
InChIInChI=1S/C21H22N4O/c1-21(2,3)20(26)24-13-17-11-16(15-7-5-4-6-8-15)9-10-19(17)25-18(14-24)12-22-23-25/h4-12H,13-14H2,1-3H3
InChIKeyPCICGCIMPAKZHZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.82
Rot. Bonds1

About 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one

2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one (PubChem CID 51360911) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one
PubChem CID51360911
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1Cc2cc(-c3ccccc3)ccc2-n2nncc2C1
InChIInChI=1S/C21H22N4O/c1-21(2,3)20(26)24-13-17-11-16(15-7-5-4-6-8-15)9-10-19(17)25-18(14-24)12-22-23-25/h4-12H,13-14H2,1-3H3
InChIKeyPCICGCIMPAKZHZ-UHFFFAOYSA-N
XLogP3.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one (CID 51360911) is 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one is CC(C)(C)C(=O)N1Cc2cc(-c3ccccc3)ccc2-n2nncc2C1.
What is the InChIKey of 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
The InChIKey is PCICGCIMPAKZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-21(2,3)20(26)24-13-17-11-16(15-7-5-4-6-8-15)9-10-19(17)25-18(14-24)12-22-23-25/h4-12H,13-14H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one is sourced from PubChem (CID 51360911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).