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

C16H17ClN4 — CID 81442158

IUPAC6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(Cc2nnc3c(C)c(C)c(Cl)nn23)cc1C
InChIInChI=1S/C16H17ClN4/c1-9-5-6-13(7-10(9)2)8-14-18-19-16-12(4)11(3)15(17)20-21(14)16/h5-7H,8H2,1-4H3
InChIKeySQRLYPISHVLUDM-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.60
Rot. Bonds2

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

6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 81442158) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID81442158
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(Cc2nnc3c(C)c(C)c(Cl)nn23)cc1C
InChIInChI=1S/C16H17ClN4/c1-9-5-6-13(7-10(9)2)8-14-18-19-16-12(4)11(3)15(17)20-21(14)16/h5-7H,8H2,1-4H3
InChIKeySQRLYPISHVLUDM-UHFFFAOYSA-N
XLogP3.60
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 81442158) is 6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(Cc2nnc3c(C)c(C)c(Cl)nn23)cc1C.
What is the InChIKey of 6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SQRLYPISHVLUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-9-5-6-13(7-10(9)2)8-14-18-19-16-12(4)11(3)15(17)20-21(14)16/h5-7H,8H2,1-4H3.
What are the key properties of 6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 300.79 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3,4-dimethylphenyl)methyl]-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 81442158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).