6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one

C21H24N6O2 — CID 126927609

IUPAC6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(C(=O)c3cnn(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C21H24N6O2/c1-21(2,3)18-9-10-19(28)26(24-18)14-15-12-25(13-15)20(29)17-11-22-27(23-17)16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3
InChIKeyJAUCHPFHGCBDDH-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.89
Rot. Bonds4

About 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126927609) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126927609
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(C(=O)c3cnn(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C21H24N6O2/c1-21(2,3)18-9-10-19(28)26(24-18)14-15-12-25(13-15)20(29)17-11-22-27(23-17)16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3
InChIKeyJAUCHPFHGCBDDH-UHFFFAOYSA-N
XLogP1.89
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126928933
6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126928037
2-[[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]methyl]-6-tert-butylpyridazin-3-one
CID 126927619
6-tert-butyl-2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927631
6-tert-butyl-2-[[1-(1H-indole-2-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927610
6-tert-butyl-2-[[1-(indolizine-2-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927663
(3-hydroxyazetidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 55178970
4-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidine-1-carbonyl]-1H-quinolin-2-one
CID 126927665
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-cyclopentylazetidine-1-carboxamide
CID 126927651
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
6-methyl-2-[2-[4-(2-phenyltriazole-4-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126855869

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one (CID 126927609) is 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CN(C(=O)c3cnn(-c4ccccc4)n3)C2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is JAUCHPFHGCBDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-21(2,3)18-9-10-19(28)26(24-18)14-15-12-25(13-15)20(29)17-11-22-27(23-17)16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 392.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126927609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).