2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C20H20N6O2S — CID 126928933

IUPAC2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CC(Cn2nc3c(cc2=O)CSCC3)C1
InChIInChI=1S/C20H20N6O2S/c27-19-8-15-13-29-7-6-17(15)22-25(19)12-14-10-24(11-14)20(28)18-9-21-26(23-18)16-4-2-1-3-5-16/h1-5,8-9,14H,6-7,10-13H2
InChIKeyPJBQFNSMHKIUKB-UHFFFAOYSA-N
MW408.49 g/mol
LogP1.39
Rot. Bonds4

About 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126928933) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126928933
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CC(Cn2nc3c(cc2=O)CSCC3)C1
InChIInChI=1S/C20H20N6O2S/c27-19-8-15-13-29-7-6-17(15)22-25(19)12-14-10-24(11-14)20(28)18-9-21-26(23-18)16-4-2-1-3-5-16/h1-5,8-9,14H,6-7,10-13H2
InChIKeyPJBQFNSMHKIUKB-UHFFFAOYSA-N
XLogP1.39
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126928933) is 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=C(c1cnn(-c2ccccc2)n1)N1CC(Cn2nc3c(cc2=O)CSCC3)C1.
What is the InChIKey of 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is PJBQFNSMHKIUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c27-19-8-15-13-29-7-6-17(15)22-25(19)12-14-10-24(11-14)20(28)18-9-21-26(23-18)16-4-2-1-3-5-16/h1-5,8-9,14H,6-7,10-13H2.
What are the key properties of 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 408.49 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126928933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).