6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C14H13ClN4S — CID 81438398

IUPAC6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1ccccc1-c1nnc2c(C)c(C)c(Cl)nn12
InChIInChI=1S/C14H13ClN4S/c1-8-9(2)13-16-17-14(19(13)18-12(8)15)10-6-4-5-7-11(10)20-3/h4-7H,1-3H3
InChIKeyKXMOPTKOEGODGH-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.78
Rot. Bonds2

About 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 81438398) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID81438398
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC Name6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1ccccc1-c1nnc2c(C)c(C)c(Cl)nn12
InChIInChI=1S/C14H13ClN4S/c1-8-9(2)13-16-17-14(19(13)18-12(8)15)10-6-4-5-7-11(10)20-3/h4-7H,1-3H3
InChIKeyKXMOPTKOEGODGH-UHFFFAOYSA-N
XLogP3.78
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 81438398) is 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is CSc1ccccc1-c1nnc2c(C)c(C)c(Cl)nn12.
What is the InChIKey of 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KXMOPTKOEGODGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c1-8-9(2)13-16-17-14(19(13)18-12(8)15)10-6-4-5-7-11(10)20-3/h4-7H,1-3H3.
What are the key properties of 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 304.81 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7,8-dimethyl-3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 81438398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).