3-methylcyclohepta[e][1,2,4]triazin-7-one

C9H7N3O — CID 13117511

IUPAC3-methylcyclohepta[e][1,2,4]triazin-7-one
SMILESCc1nnc2ccc(=O)ccc2n1
InChIInChI=1S/C9H7N3O/c1-6-10-8-4-2-7(13)3-5-9(8)12-11-6/h2-5H,1H3
InChIKeyNJXOOUROOXZSEF-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.69
Rot. Bonds

About 3-methylcyclohepta[e][1,2,4]triazin-7-one

3-methylcyclohepta[e][1,2,4]triazin-7-one (PubChem CID 13117511) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-methylcyclohepta[e][1,2,4]triazin-7-one.

Molecular Properties

Compound Name3-methylcyclohepta[e][1,2,4]triazin-7-one
PubChem CID13117511
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name3-methylcyclohepta[e][1,2,4]triazin-7-one
SMILESCc1nnc2ccc(=O)ccc2n1
InChIInChI=1S/C9H7N3O/c1-6-10-8-4-2-7(13)3-5-9(8)12-11-6/h2-5H,1H3
InChIKeyNJXOOUROOXZSEF-UHFFFAOYSA-N
XLogP0.69
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohepta[e][1,2,4]triazin-7-one?
The IUPAC name of 3-methylcyclohepta[e][1,2,4]triazin-7-one (CID 13117511) is 3-methylcyclohepta[e][1,2,4]triazin-7-one.
What is the SMILES notation for 3-methylcyclohepta[e][1,2,4]triazin-7-one?
The canonical SMILES for 3-methylcyclohepta[e][1,2,4]triazin-7-one is Cc1nnc2ccc(=O)ccc2n1.
What is the InChIKey of 3-methylcyclohepta[e][1,2,4]triazin-7-one?
The InChIKey is NJXOOUROOXZSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-6-10-8-4-2-7(13)3-5-9(8)12-11-6/h2-5H,1H3.
What are the key properties of 3-methylcyclohepta[e][1,2,4]triazin-7-one?
3-methylcyclohepta[e][1,2,4]triazin-7-one has a molecular weight of 173.17 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohepta[e][1,2,4]triazin-7-one is sourced from PubChem (CID 13117511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).