4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile

C17H13N7OS — CID 118711398

IUPAC4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile
SMILESCOc1ccc(C#N)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1
InChIInChI=1S/C17H13N7OS/c1-23-10-12(9-19-23)17-21-20-15-5-6-16(22-24(15)17)26-14-7-11(8-18)3-4-13(14)25-2/h3-7,9-10H,1-2H3
InChIKeyDAZZIOGSINHESK-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.56
Rot. Bonds4

About 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile

4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile (PubChem CID 118711398) has the molecular formula C17H13N7OS and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile
PubChem CID118711398
Molecular FormulaC17H13N7OS
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile
SMILESCOc1ccc(C#N)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1
InChIInChI=1S/C17H13N7OS/c1-23-10-12(9-19-23)17-21-20-15-5-6-16(22-24(15)17)26-14-7-11(8-18)3-4-13(14)25-2/h3-7,9-10H,1-2H3
InChIKeyDAZZIOGSINHESK-UHFFFAOYSA-N
XLogP2.56
TPSA93.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(4-Methoxyphenyl)-3-(3-thienyl)-pyrazolo(1,5-a)pyrimidine
CID 5329468
6-[(2,5-Dimethoxyphenyl)sulfanyl]-3-(1-Methyl-1h-Pyrazol-4-Yl)[1,2,4]triazolo[4,3-B]pyridazine
CID 77068229
6-(2,5-Dimethoxyphenyl)sulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 118711383
6-(2,5-Dimethoxyphenyl)sulfanyl-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 118711384
6-(2,5-Dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 118711394
6-(2,5-Dimethoxyphenyl)sulfanyl-3-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 118711395
6-(5-Chloro-2-methoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 118711399
6-(2,5-Dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine
CID 118711413
5-(2,5-Dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 118711414
6-(2,5-Dimethoxyphenyl)sulfanyl-2-methyl-3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine
CID 118711418
5-(2,5-Dimethoxyphenyl)sulfanyl-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 118711419
3-(4-Methoxyphenyl)-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidine
CID 137645774

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile (CID 118711398) is 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile is COc1ccc(C#N)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1.
What is the InChIKey of 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile?
The InChIKey is DAZZIOGSINHESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7OS/c1-23-10-12(9-19-23)17-21-20-15-5-6-16(22-24(15)17)26-14-7-11(8-18)3-4-13(14)25-2/h3-7,9-10H,1-2H3.
What are the key properties of 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile?
4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile has a molecular weight of 363.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile is sourced from PubChem (CID 118711398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).