1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one

C13H18N6O — CID 136545979

IUPAC1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one
SMILESCCCN1CCCN(c2ccc3nncn3n2)CC1=O
InChIInChI=1S/C13H18N6O/c1-2-6-17-7-3-8-18(9-13(17)20)12-5-4-11-15-14-10-19(11)16-12/h4-5,10H,2-3,6-9H2,1H3
InChIKeyUVVKSLIYZNYNBP-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.57
Rot. Bonds3

About 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one

1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one (PubChem CID 136545979) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one
PubChem CID136545979
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one
SMILESCCCN1CCCN(c2ccc3nncn3n2)CC1=O
InChIInChI=1S/C13H18N6O/c1-2-6-17-7-3-8-18(9-13(17)20)12-5-4-11-15-14-10-19(11)16-12/h4-5,10H,2-3,6-9H2,1H3
InChIKeyUVVKSLIYZNYNBP-UHFFFAOYSA-N
XLogP0.57
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one?
The IUPAC name of 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one (CID 136545979) is 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one?
The canonical SMILES for 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one is CCCN1CCCN(c2ccc3nncn3n2)CC1=O.
What is the InChIKey of 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one?
The InChIKey is UVVKSLIYZNYNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-2-6-17-7-3-8-18(9-13(17)20)12-5-4-11-15-14-10-19(11)16-12/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one?
1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one has a molecular weight of 274.33 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 136545979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).