4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole

C9H15N3O — CID 134488432

IUPAC4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
SMILESCOC1CCCCc2c1nnn2C
InChIInChI=1S/C9H15N3O/c1-12-7-5-3-4-6-8(13-2)9(7)10-11-12/h8H,3-6H2,1-2H3
InChIKeyDBVWBPHDHXVLNE-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.23
Rot. Bonds1

About 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole

4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole (PubChem CID 134488432) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole.

Molecular Properties

Compound Name4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
PubChem CID134488432
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
SMILESCOC1CCCCc2c1nnn2C
InChIInChI=1S/C9H15N3O/c1-12-7-5-3-4-6-8(13-2)9(7)10-11-12/h8H,3-6H2,1-2H3
InChIKeyDBVWBPHDHXVLNE-UHFFFAOYSA-N
XLogP1.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole 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 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The IUPAC name of 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole (CID 134488432) is 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole.
What is the SMILES notation for 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The canonical SMILES for 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole is COC1CCCCc2c1nnn2C.
What is the InChIKey of 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The InChIKey is DBVWBPHDHXVLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-12-7-5-3-4-6-8(13-2)9(7)10-11-12/h8H,3-6H2,1-2H3.
What are the key properties of 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole has a molecular weight of 181.24 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole is sourced from PubChem (CID 134488432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).