6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C21H20N4O — CID 69187154

IUPAC6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCCOc1cccc(-c2ccc3nnc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C21H20N4O/c1-2-3-14-26-18-11-7-10-17(15-18)19-12-13-20-22-23-21(25(20)24-19)16-8-5-4-6-9-16/h4-13,15H,2-3,14H2,1H3
InChIKeyCOQUNZGCSYETSZ-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.64
Rot. Bonds6

About 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 69187154) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID69187154
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCCOc1cccc(-c2ccc3nnc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C21H20N4O/c1-2-3-14-26-18-11-7-10-17(15-18)19-12-13-20-22-23-21(25(20)24-19)16-8-5-4-6-9-16/h4-13,15H,2-3,14H2,1H3
InChIKeyCOQUNZGCSYETSZ-UHFFFAOYSA-N
XLogP4.64
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 69187154) is 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is CCCCOc1cccc(-c2ccc3nnc(-c4ccccc4)n3n2)c1.
What is the InChIKey of 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is COQUNZGCSYETSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-2-3-14-26-18-11-7-10-17(15-18)19-12-13-20-22-23-21(25(20)24-19)16-8-5-4-6-9-16/h4-13,15H,2-3,14H2,1H3.
What are the key properties of 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 344.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 69187154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).