3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one

C10H7N5O — CID 71912937

IUPAC3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one
SMILESCc1nn2nnc3ccccc3c2nc1=O
InChIInChI=1S/C10H7N5O/c1-6-10(16)11-9-7-4-2-3-5-8(7)12-14-15(9)13-6/h2-5H,1H3
InChIKeySLKVKXUGHHSMSO-UHFFFAOYSA-N
MW213.20 g/mol
LogP0.34
Rot. Bonds

About 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one

3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one (PubChem CID 71912937) has the molecular formula C10H7N5O and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one.

Molecular Properties

Compound Name3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one
PubChem CID71912937
Molecular FormulaC10H7N5O
Molecular Weight213.20 g/mol
Exact Mass213.07
IUPAC Name3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one
SMILESCc1nn2nnc3ccccc3c2nc1=O
InChIInChI=1S/C10H7N5O/c1-6-10(16)11-9-7-4-2-3-5-8(7)12-14-15(9)13-6/h2-5H,1H3
InChIKeySLKVKXUGHHSMSO-UHFFFAOYSA-N
XLogP0.34
TPSA73.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one?
The IUPAC name of 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one (CID 71912937) is 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one.
What is the SMILES notation for 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one?
The canonical SMILES for 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one is Cc1nn2nnc3ccccc3c2nc1=O.
What is the InChIKey of 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one?
The InChIKey is SLKVKXUGHHSMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O/c1-6-10(16)11-9-7-4-2-3-5-8(7)12-14-15(9)13-6/h2-5H,1H3.
What are the key properties of 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one?
3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one has a molecular weight of 213.20 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-[1,2,4]triazino[2,3-c][1,2,3]benzotriazin-2-one is sourced from PubChem (CID 71912937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).