ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine

C11H15N3 — CID 142863536

IUPACethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine
SMILESCC.Cc1nnc2c(n1)C=CCC=C2
InChIInChI=1S/C9H9N3.C2H6/c1-7-10-8-5-3-2-4-6-9(8)12-11-7;1-2/h3-6H,2H2,1H3;1-2H3
InChIKeyCHLCDMBZYMWGAU-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.64
Rot. Bonds

About ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine

ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine (PubChem CID 142863536) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine.

Molecular Properties

Compound Nameethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine
PubChem CID142863536
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Nameethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine
SMILESCC.Cc1nnc2c(n1)C=CCC=C2
InChIInChI=1S/C9H9N3.C2H6/c1-7-10-8-5-3-2-4-6-9(8)12-11-7;1-2/h3-6H,2H2,1H3;1-2H3
InChIKeyCHLCDMBZYMWGAU-UHFFFAOYSA-N
XLogP2.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine 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 ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine?
The IUPAC name of ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine (CID 142863536) is ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine.
What is the SMILES notation for ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine?
The canonical SMILES for ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine is CC.Cc1nnc2c(n1)C=CCC=C2.
What is the InChIKey of ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine?
The InChIKey is CHLCDMBZYMWGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3.C2H6/c1-7-10-8-5-3-2-4-6-9(8)12-11-7;1-2/h3-6H,2H2,1H3;1-2H3.
What are the key properties of ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine?
ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine has a molecular weight of 189.26 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-7H-cyclohepta[e][1,2,4]triazine is sourced from PubChem (CID 142863536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).