7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C19H12N6O4S — CID 129220799

IUPAC7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1nc(Oc2cccnn2)ccc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23
InChIInChI=1S/C19H12N6O4S/c1-9-10(4-5-12(22-9)29-13-3-2-7-21-24-13)25-11-6-8-20-17-14(11)15(23-19(25)28)16(30-17)18(26)27/h2-8H,1H3,(H,23,28)(H,26,27)
InChIKeySGIJZVXMUNCCFI-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.96
Rot. Bonds4

About 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 129220799) has the molecular formula C19H12N6O4S and a molecular weight of 420.41 g/mol. Its IUPAC name is 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID129220799
Molecular FormulaC19H12N6O4S
Molecular Weight420.41 g/mol
Exact Mass420.06
IUPAC Name7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1nc(Oc2cccnn2)ccc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23
InChIInChI=1S/C19H12N6O4S/c1-9-10(4-5-12(22-9)29-13-3-2-7-21-24-13)25-11-6-8-20-17-14(11)15(23-19(25)28)16(30-17)18(26)27/h2-8H,1H3,(H,23,28)(H,26,27)
InChIKeySGIJZVXMUNCCFI-UHFFFAOYSA-N
XLogP3.96
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The IUPAC name of 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 129220799) is 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.
What is the SMILES notation for 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The canonical SMILES for 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is Cc1nc(Oc2cccnn2)ccc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23.
What is the InChIKey of 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is SGIJZVXMUNCCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O4S/c1-9-10(4-5-12(22-9)29-13-3-2-7-21-24-13)25-11-6-8-20-17-14(11)15(23-19(25)28)16(30-17)18(26)27/h2-8H,1H3,(H,23,28)(H,26,27).
What are the key properties of 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 420.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 129220799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).