4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline

C20H19N5O2 — CID 57413857

IUPAC4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
SMILESCOc1ccc(N)cc1-c1ccc2nnc(-c3ccc(C)cc3OC)n2n1
InChIInChI=1S/C20H19N5O2/c1-12-4-6-14(18(10-12)27-3)20-23-22-19-9-7-16(24-25(19)20)15-11-13(21)5-8-17(15)26-2/h4-11H,21H2,1-3H3
InChIKeyYKTJOCNQECELOU-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.37
Rot. Bonds4

About 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline

4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline (PubChem CID 57413857) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline.

Molecular Properties

Compound Name4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
PubChem CID57413857
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
SMILESCOc1ccc(N)cc1-c1ccc2nnc(-c3ccc(C)cc3OC)n2n1
InChIInChI=1S/C20H19N5O2/c1-12-4-6-14(18(10-12)27-3)20-23-22-19-9-7-16(24-25(19)20)15-11-13(21)5-8-17(15)26-2/h4-11H,21H2,1-3H3
InChIKeyYKTJOCNQECELOU-UHFFFAOYSA-N
XLogP3.37
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43327050
4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
CID 82485107
5-[3-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methylphenol
CID 53353172
3-(2,5-dimethylphenyl)-4-methoxyaniline
CID 39247090
(1R)-1-[6-(2,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-amine
CID 99982580
3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 58256248
3-(4-bromo-2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 115370047
4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
CID 142345342
4-methoxy-3-(3-methylphenyl)aniline
CID 39243259
4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline
CID 82472146
4-methoxy-3-(1-methyltetrazol-5-yl)aniline
CID 61352259
4-methoxy-3-(1-pentan-3-yltetrazol-5-yl)aniline
CID 61378324

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The IUPAC name of 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline (CID 57413857) is 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline.
What is the SMILES notation for 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The canonical SMILES for 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline is COc1ccc(N)cc1-c1ccc2nnc(-c3ccc(C)cc3OC)n2n1.
What is the InChIKey of 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The InChIKey is YKTJOCNQECELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-12-4-6-14(18(10-12)27-3)20-23-22-19-9-7-16(24-25(19)20)15-11-13(21)5-8-17(15)26-2/h4-11H,21H2,1-3H3.
What are the key properties of 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline has a molecular weight of 361.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline is sourced from PubChem (CID 57413857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).