3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine

C18H15ClN4O — CID 155196533

IUPAC3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cccc(C2=C(Oc3ccc4nnc(Cl)n4n3)CCC=C2)c1
InChIInChI=1S/C18H15ClN4O/c1-12-5-4-6-13(11-12)14-7-2-3-8-15(14)24-17-10-9-16-20-21-18(19)23(16)22-17/h2,4-7,9-11H,3,8H2,1H3
InChIKeyFSINAQOFWMXYRY-UHFFFAOYSA-N
MW338.80 g/mol
LogP4.23
Rot. Bonds3

About 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine

3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 155196533) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID155196533
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cccc(C2=C(Oc3ccc4nnc(Cl)n4n3)CCC=C2)c1
InChIInChI=1S/C18H15ClN4O/c1-12-5-4-6-13(11-12)14-7-2-3-8-15(14)24-17-10-9-16-20-21-18(19)23(16)22-17/h2,4-7,9-11H,3,8H2,1H3
InChIKeyFSINAQOFWMXYRY-UHFFFAOYSA-N
XLogP4.23
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine (CID 155196533) is 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cccc(C2=C(Oc3ccc4nnc(Cl)n4n3)CCC=C2)c1.
What is the InChIKey of 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FSINAQOFWMXYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-12-5-4-6-13(11-12)14-7-2-3-8-15(14)24-17-10-9-16-20-21-18(19)23(16)22-17/h2,4-7,9-11H,3,8H2,1H3.
What are the key properties of 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine?
3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 338.80 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-(3-methylphenyl)cyclohexa-1,3-dien-1-yl]oxy-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 155196533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).