5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one

C17H21N5O — CID 138387031

IUPAC5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
SMILESCN1CCC(c2nnc3n2-c2ccccc2C(=O)N(C)C3)CC1
InChIInChI=1S/C17H21N5O/c1-20-9-7-12(8-10-20)16-19-18-15-11-21(2)17(23)13-5-3-4-6-14(13)22(15)16/h3-6,12H,7-11H2,1-2H3
InChIKeyIOXPTRUDKPIFSW-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.66
Rot. Bonds1

About 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one

5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one (PubChem CID 138387031) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
PubChem CID138387031
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
SMILESCN1CCC(c2nnc3n2-c2ccccc2C(=O)N(C)C3)CC1
InChIInChI=1S/C17H21N5O/c1-20-9-7-12(8-10-20)16-19-18-15-11-21(2)17(23)13-5-3-4-6-14(13)22(15)16/h3-6,12H,7-11H2,1-2H3
InChIKeyIOXPTRUDKPIFSW-UHFFFAOYSA-N
XLogP1.66
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-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 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
The IUPAC name of 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one (CID 138387031) is 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one is CN1CCC(c2nnc3n2-c2ccccc2C(=O)N(C)C3)CC1.
What is the InChIKey of 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
The InChIKey is IOXPTRUDKPIFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-20-9-7-12(8-10-20)16-19-18-15-11-21(2)17(23)13-5-3-4-6-14(13)22(15)16/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one has a molecular weight of 311.39 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 138387031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).