2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C9H16N4O — CID 90488130

IUPAC2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCNC1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C9H16N4O/c1-10-7-3-4-8-11-12(2)9(14)13(8)6-5-7/h7,10H,3-6H2,1-2H3
InChIKeyGGPVYXFBIKJTGX-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.49
Rot. Bonds1

About 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 90488130) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID90488130
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCNC1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C9H16N4O/c1-10-7-3-4-8-11-12(2)9(14)13(8)6-5-7/h7,10H,3-6H2,1-2H3
InChIKeyGGPVYXFBIKJTGX-UHFFFAOYSA-N
XLogP-0.49
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-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-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 90488130) is 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is CNC1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is GGPVYXFBIKJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-10-7-3-4-8-11-12(2)9(14)13(8)6-5-7/h7,10H,3-6H2,1-2H3.
What are the key properties of 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 196.25 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 90488130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).