7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one

C12H11N3O3 — CID 136621355

IUPAC7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one
SMILESCOc1cc2cc3c(=O)[nH]cnn3c2cc1OC
InChIInChI=1S/C12H11N3O3/c1-17-10-4-7-3-9-12(16)13-6-14-15(9)8(7)5-11(10)18-2/h3-6H,1-2H3,(H,13,14,16)
InChIKeyZPTHAUHXZQORTM-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.19
Rot. Bonds2

About 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one

7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one (PubChem CID 136621355) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one
PubChem CID136621355
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one
SMILESCOc1cc2cc3c(=O)[nH]cnn3c2cc1OC
InChIInChI=1S/C12H11N3O3/c1-17-10-4-7-3-9-12(16)13-6-14-15(9)8(7)5-11(10)18-2/h3-6H,1-2H3,(H,13,14,16)
InChIKeyZPTHAUHXZQORTM-UHFFFAOYSA-N
XLogP1.19
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one?
The IUPAC name of 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one (CID 136621355) is 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one.
What is the SMILES notation for 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one?
The canonical SMILES for 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one is COc1cc2cc3c(=O)[nH]cnn3c2cc1OC.
What is the InChIKey of 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one?
The InChIKey is ZPTHAUHXZQORTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-17-10-4-7-3-9-12(16)13-6-14-15(9)8(7)5-11(10)18-2/h3-6H,1-2H3,(H,13,14,16).
What are the key properties of 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one?
7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one has a molecular weight of 245.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3H-[1,2,4]triazino[1,6-a]indol-4-one is sourced from PubChem (CID 136621355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).