3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C19H14N6O2S — CID 134600353

IUPAC3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1cc(=O)n(-c2cccnn2)cc1N1C(=O)Nc2c(C)sc3nccc1c23
InChIInChI=1S/C19H14N6O2S/c1-10-8-15(26)24(14-4-3-6-21-23-14)9-13(10)25-12-5-7-20-18-16(12)17(11(2)28-18)22-19(25)27/h3-9H,1-2H3,(H,22,27)
InChIKeyWWGGPKYYYJXKBK-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.54
Rot. Bonds2

About 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 134600353) has the molecular formula C19H14N6O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID134600353
Molecular FormulaC19H14N6O2S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Name3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1cc(=O)n(-c2cccnn2)cc1N1C(=O)Nc2c(C)sc3nccc1c23
InChIInChI=1S/C19H14N6O2S/c1-10-8-15(26)24(14-4-3-6-21-23-14)9-13(10)25-12-5-7-20-18-16(12)17(11(2)28-18)22-19(25)27/h3-9H,1-2H3,(H,22,27)
InChIKeyWWGGPKYYYJXKBK-UHFFFAOYSA-N
XLogP3.54
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 134606993
7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-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 129220735
N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223042
7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 145330332
7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475596
2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid
CID 129220521
N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134600287
6-oxo-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 129220811
7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175778971
7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475147
N-[4-(hydroxymethyl)oxan-4-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220266
N-[(1S,2R)-2-(dimethylamino)cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234101

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The IUPAC name of 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 134600353) is 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.
What is the SMILES notation for 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The canonical SMILES for 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is Cc1cc(=O)n(-c2cccnn2)cc1N1C(=O)Nc2c(C)sc3nccc1c23.
What is the InChIKey of 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The InChIKey is WWGGPKYYYJXKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S/c1-10-8-15(26)24(14-4-3-6-21-23-14)9-13(10)25-12-5-7-20-18-16(12)17(11(2)28-18)22-19(25)27/h3-9H,1-2H3,(H,22,27).
What are the key properties of 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 390.43 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 134600353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).