3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide

C21H26N6O — CID 20956911

IUPAC3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide
SMILESO=C(CCc1nnc2ccc(NCc3ccccc3)nn12)NC1CCCCC1
InChIInChI=1S/C21H26N6O/c28-21(23-17-9-5-2-6-10-17)14-13-20-25-24-19-12-11-18(26-27(19)20)22-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17H,2,5-6,9-10,13-15H2,(H,22,26)(H,23,28)
InChIKeyVYTPTUMAJDOUKN-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.12
Rot. Bonds7

About 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide

3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide (PubChem CID 20956911) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide
PubChem CID20956911
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide
SMILESO=C(CCc1nnc2ccc(NCc3ccccc3)nn12)NC1CCCCC1
InChIInChI=1S/C21H26N6O/c28-21(23-17-9-5-2-6-10-17)14-13-20-25-24-19-12-11-18(26-27(19)20)22-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17H,2,5-6,9-10,13-15H2,(H,22,26)(H,23,28)
InChIKeyVYTPTUMAJDOUKN-UHFFFAOYSA-N
XLogP3.12
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide?
The IUPAC name of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide (CID 20956911) is 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide is O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)NC1CCCCC1.
What is the InChIKey of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide?
The InChIKey is VYTPTUMAJDOUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c28-21(23-17-9-5-2-6-10-17)14-13-20-25-24-19-12-11-18(26-27(19)20)22-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17H,2,5-6,9-10,13-15H2,(H,22,26)(H,23,28).
What are the key properties of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide?
3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide has a molecular weight of 378.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide is sourced from PubChem (CID 20956911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).