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

C19H13Cl2N5O2 — CID 16736304

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1ccc(Cl)c(Nc2ccc3nnc(Cc4ccc5c(c4)OCO5)n3n2)c1
InChIInChI=1S/C19H13Cl2N5O2/c20-12-2-3-13(21)14(9-12)22-17-5-6-18-23-24-19(26(18)25-17)8-11-1-4-15-16(7-11)28-10-27-15/h1-7,9H,8,10H2,(H,22,25)
InChIKeyWBKQTOMAJZIEFY-UHFFFAOYSA-N
MW414.25 g/mol
LogP4.49
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 16736304) has the molecular formula C19H13Cl2N5O2 and a molecular weight of 414.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID16736304
Molecular FormulaC19H13Cl2N5O2
Molecular Weight414.25 g/mol
Exact Mass413.04
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1ccc(Cl)c(Nc2ccc3nnc(Cc4ccc5c(c4)OCO5)n3n2)c1
InChIInChI=1S/C19H13Cl2N5O2/c20-12-2-3-13(21)14(9-12)22-17-5-6-18-23-24-19(26(18)25-17)8-11-1-4-15-16(7-11)28-10-27-15/h1-7,9H,8,10H2,(H,22,25)
InChIKeyWBKQTOMAJZIEFY-UHFFFAOYSA-N
XLogP4.49
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 16736304) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Clc1ccc(Cl)c(Nc2ccc3nnc(Cc4ccc5c(c4)OCO5)n3n2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is WBKQTOMAJZIEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5O2/c20-12-2-3-13(21)14(9-12)22-17-5-6-18-23-24-19(26(18)25-17)8-11-1-4-15-16(7-11)28-10-27-15/h1-7,9H,8,10H2,(H,22,25).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 414.25 g/mol, XLogP of 4.49, 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-(2,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 16736304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).