2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione

C12H13N3O5 — CID 12569278

IUPAC2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione
SMILESCOc1cc(-n2ncc(=O)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C12H13N3O5/c1-18-8-4-7(5-9(19-2)11(8)20-3)15-12(17)14-10(16)6-13-15/h4-6H,1-3H3,(H,14,16,17)
InChIKeyQCSHNQQVKAWNSS-UHFFFAOYSA-N
MW279.25 g/mol
LogP-0.05
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione

2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 12569278) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione
PubChem CID12569278
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione
SMILESCOc1cc(-n2ncc(=O)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C12H13N3O5/c1-18-8-4-7(5-9(19-2)11(8)20-3)15-12(17)14-10(16)6-13-15/h4-6H,1-3H3,(H,14,16,17)
InChIKeyQCSHNQQVKAWNSS-UHFFFAOYSA-N
XLogP-0.05
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione (CID 12569278) is 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione is COc1cc(-n2ncc(=O)[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is QCSHNQQVKAWNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-18-8-4-7(5-9(19-2)11(8)20-3)15-12(17)14-10(16)6-13-15/h4-6H,1-3H3,(H,14,16,17).
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione?
2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 279.25 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12569278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).