3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole

C17H16N6O5S — CID 156518595

IUPAC3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
SMILESCOc1cc2nnc(-c3cc(C)on3)n2nc1OCc1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C17H16N6O5S/c1-10-6-13(22-28-10)16-20-19-15-7-14(26-2)17(21-23(15)16)27-9-11-4-5-12(8-18-11)29(3,24)25/h4-8H,9H2,1-3H3
InChIKeyLLSBDCYOPIFPGP-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.47
Rot. Bonds6

About 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole

3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole (PubChem CID 156518595) has the molecular formula C17H16N6O5S and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
PubChem CID156518595
Molecular FormulaC17H16N6O5S
Molecular Weight416.42 g/mol
Exact Mass416.09
IUPAC Name3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
SMILESCOc1cc2nnc(-c3cc(C)on3)n2nc1OCc1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C17H16N6O5S/c1-10-6-13(22-28-10)16-20-19-15-7-14(26-2)17(21-23(15)16)27-9-11-4-5-12(8-18-11)29(3,24)25/h4-8H,9H2,1-3H3
InChIKeyLLSBDCYOPIFPGP-UHFFFAOYSA-N
XLogP1.47
TPSA134.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole (CID 156518595) is 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole is COc1cc2nnc(-c3cc(C)on3)n2nc1OCc1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is LLSBDCYOPIFPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O5S/c1-10-6-13(22-28-10)16-20-19-15-7-14(26-2)17(21-23(15)16)27-9-11-4-5-12(8-18-11)29(3,24)25/h4-8H,9H2,1-3H3.
What are the key properties of 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 416.42 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 156518595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).