6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C14H14N4O4 — CID 13424602

IUPAC6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCOc1cc(-c2ccc3n[nH]c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C14H14N4O4/c1-20-10-6-8(7-11(21-2)13(10)22-3)9-4-5-12-15-16-14(19)18(12)17-9/h4-7H,1-3H3,(H,16,19)
InChIKeyPKXLLXKRYKMBJM-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.11
Rot. Bonds4

About 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 13424602) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID13424602
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCOc1cc(-c2ccc3n[nH]c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C14H14N4O4/c1-20-10-6-8(7-11(21-2)13(10)22-3)9-4-5-12-15-16-14(19)18(12)17-9/h4-7H,1-3H3,(H,16,19)
InChIKeyPKXLLXKRYKMBJM-UHFFFAOYSA-N
XLogP1.11
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3H-1,2,4-Triazol-3-one, 1,2-dihydro-5-(3,4,5-trimethoxyphenyl)-
CID 135463958
3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile
CID 73347951
3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 9556392
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
CID 9556358
3-methyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 9556359
6-Methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazin-1-YL]-1,2,4-triazin-5-OL
CID 135616533
6-methyl-4-{[(E)-(2,3,4-trimethoxyphenyl)methylidene]amino}-1,2,4-triazine-3,5(2H,4H)-dione
CID 9554479
[(E)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]urea
CID 9573870
6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
CID 9665259
6-(3,4,5-trimethoxyphenyl)pyridazin-3(2H)-one
CID 12449540
6-(3,4,5-Trimethoxyphenethyl)pyridazin-3(2H)-one
CID 14963379
3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1H-pyridazin-6-one
CID 54184543

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 13424602) is 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is COc1cc(-c2ccc3n[nH]c(=O)n3n2)cc(OC)c1OC.
What is the InChIKey of 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is PKXLLXKRYKMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-20-10-6-8(7-11(21-2)13(10)22-3)9-4-5-12-15-16-14(19)18(12)17-9/h4-7H,1-3H3,(H,16,19).
What are the key properties of 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 302.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trimethoxyphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 13424602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).