3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H15Cl2N5O2 — CID 143479753

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClC1=CC(Cl)=CC(Nc2ccc3nnc(Cc4ccc5c(c4)OCO5)n3n2)C=C1
InChIInChI=1S/C20H15Cl2N5O2/c21-13-2-3-15(10-14(22)9-13)23-18-5-6-19-24-25-20(27(19)26-18)8-12-1-4-16-17(7-12)29-11-28-16/h1-7,9-10,15H,8,11H2,(H,23,26)
InChIKeyMQFNHRYJYMEZSQ-UHFFFAOYSA-N
MW428.28 g/mol
LogP4.04
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 143479753) has the molecular formula C20H15Cl2N5O2 and a molecular weight of 428.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID143479753
Molecular FormulaC20H15Cl2N5O2
Molecular Weight428.28 g/mol
Exact Mass427.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClC1=CC(Cl)=CC(Nc2ccc3nnc(Cc4ccc5c(c4)OCO5)n3n2)C=C1
InChIInChI=1S/C20H15Cl2N5O2/c21-13-2-3-15(10-14(22)9-13)23-18-5-6-19-24-25-20(27(19)26-18)8-12-1-4-16-17(7-12)29-11-28-16/h1-7,9-10,15H,8,11H2,(H,23,26)
InChIKeyMQFNHRYJYMEZSQ-UHFFFAOYSA-N
XLogP4.04
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 143479753) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is ClC1=CC(Cl)=CC(Nc2ccc3nnc(Cc4ccc5c(c4)OCO5)n3n2)C=C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is MQFNHRYJYMEZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O2/c21-13-2-3-15(10-14(22)9-13)23-18-5-6-19-24-25-20(27(19)26-18)8-12-1-4-16-17(7-12)29-11-28-16/h1-7,9-10,15H,8,11H2,(H,23,26).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 428.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorocyclohepta-2,4,6-trien-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 143479753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).