N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

C21H17N5O3 — CID 134792077

IUPACN-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)nn3cnnc23)cc1
InChIInChI=1S/C21H17N5O3/c1-13-2-5-15(6-3-13)16-9-17(25-26-11-23-24-20(16)26)21(27)22-10-14-4-7-18-19(8-14)29-12-28-18/h2-9,11H,10,12H2,1H3,(H,22,27)
InChIKeyIPDQXTPGULOGSH-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.76
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (PubChem CID 134792077) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
PubChem CID134792077
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)nn3cnnc23)cc1
InChIInChI=1S/C21H17N5O3/c1-13-2-5-15(6-3-13)16-9-17(25-26-11-23-24-20(16)26)21(27)22-10-14-4-7-18-19(8-14)29-12-28-18/h2-9,11H,10,12H2,1H3,(H,22,27)
InChIKeyIPDQXTPGULOGSH-UHFFFAOYSA-N
XLogP2.76
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (CID 134792077) is N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)nn3cnnc23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The InChIKey is IPDQXTPGULOGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-13-2-5-15(6-3-13)16-9-17(25-26-11-23-24-20(16)26)21(27)22-10-14-4-7-18-19(8-14)29-12-28-18/h2-9,11H,10,12H2,1H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is sourced from PubChem (CID 134792077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).