2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one

C21H18N6O3 — CID 6407098

IUPAC2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one
SMILESCCn1c2ccccc2c2nnc(-n3ncc4ccc(OC)c(OC)c4c3=O)nc21
InChIInChI=1S/C21H18N6O3/c1-4-26-14-8-6-5-7-13(14)17-19(26)23-21(25-24-17)27-20(28)16-12(11-22-27)9-10-15(29-2)18(16)30-3/h5-11H,4H2,1-3H3
InChIKeyXSJKRYFASGXSJO-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.72
Rot. Bonds4

About 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one

2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one (PubChem CID 6407098) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one
PubChem CID6407098
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one
SMILESCCn1c2ccccc2c2nnc(-n3ncc4ccc(OC)c(OC)c4c3=O)nc21
InChIInChI=1S/C21H18N6O3/c1-4-26-14-8-6-5-7-13(14)17-19(26)23-21(25-24-17)27-20(28)16-12(11-22-27)9-10-15(29-2)18(16)30-3/h5-11H,4H2,1-3H3
InChIKeyXSJKRYFASGXSJO-UHFFFAOYSA-N
XLogP2.72
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one?
The IUPAC name of 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one (CID 6407098) is 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one.
What is the SMILES notation for 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one?
The canonical SMILES for 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one is CCn1c2ccccc2c2nnc(-n3ncc4ccc(OC)c(OC)c4c3=O)nc21.
What is the InChIKey of 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one?
The InChIKey is XSJKRYFASGXSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-4-26-14-8-6-5-7-13(14)17-19(26)23-21(25-24-17)27-20(28)16-12(11-22-27)9-10-15(29-2)18(16)30-3/h5-11H,4H2,1-3H3.
What are the key properties of 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one?
2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one has a molecular weight of 402.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 6407098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).