3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H19ClN6O2 — CID 46500299

IUPAC3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(/C(C)=N/Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1OC
InChIInChI=1S/C21H19ClN6O2/c1-13(15-6-9-17(29-2)18(12-15)30-3)23-24-19-10-11-20-25-26-21(28(20)27-19)14-4-7-16(22)8-5-14/h4-12H,1-3H3,(H,24,27)/b23-13+
InChIKeyLUCIDIYXQIIMJV-YDZHTSKRSA-N
MW422.88 g/mol
LogP4.30
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 46500299) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID46500299
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(/C(C)=N/Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1OC
InChIInChI=1S/C21H19ClN6O2/c1-13(15-6-9-17(29-2)18(12-15)30-3)23-24-19-10-11-20-25-26-21(28(20)27-19)14-4-7-16(22)8-5-14/h4-12H,1-3H3,(H,24,27)/b23-13+
InChIKeyLUCIDIYXQIIMJV-YDZHTSKRSA-N
XLogP4.30
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554195
2-methoxy-4-[[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
CID 4919149
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945117
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide
CID 42109300
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine
CID 5035855
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135641661
4-(4-chlorophenyl)-N-[(Z)-1-(4,5-dimethoxy-2-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 6114841
2-(4-chloro-2-methylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 5050963
5-[3-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methylphenol
CID 53353172
3-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 9217023
N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3619252

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 46500299) is 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1ccc(/C(C)=N/Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is LUCIDIYXQIIMJV-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-13(15-6-9-17(29-2)18(12-15)30-3)23-24-19-10-11-20-25-26-21(28(20)27-19)14-4-7-16(22)8-5-14/h4-12H,1-3H3,(H,24,27)/b23-13+.
What are the key properties of 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 422.88 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 46500299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).