6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one

C20H19F3N6O2 — CID 126863355

IUPAC6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCC(Cn2nc(-n3cncn3)ccc2=O)CC1
InChIInChI=1S/C20H19F3N6O2/c21-20(22,23)16-4-2-1-3-15(16)19(31)27-9-7-14(8-10-27)11-28-18(30)6-5-17(26-28)29-13-24-12-25-29/h1-6,12-14H,7-11H2
InChIKeySDIYEJIZQQECPQ-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.40
Rot. Bonds4

About 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one

6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126863355) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126863355
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCC(Cn2nc(-n3cncn3)ccc2=O)CC1
InChIInChI=1S/C20H19F3N6O2/c21-20(22,23)16-4-2-1-3-15(16)19(31)27-9-7-14(8-10-27)11-28-18(30)6-5-17(26-28)29-13-24-12-25-29/h1-6,12-14H,7-11H2
InChIKeySDIYEJIZQQECPQ-UHFFFAOYSA-N
XLogP2.40
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one with MolForge

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Related Compounds

6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916286
2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863164
6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126928037
N-(oxolan-2-ylmethyl)-4-[[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]methyl]piperidine-1-carboxamide
CID 126863153
2-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863349
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863224
2-[[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864291
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
2-[[1-(2-fluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126852409
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864265
[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 72866686

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one (CID 126863355) is 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one is O=C(c1ccccc1C(F)(F)F)N1CCC(Cn2nc(-n3cncn3)ccc2=O)CC1.
What is the InChIKey of 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is SDIYEJIZQQECPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c21-20(22,23)16-4-2-1-3-15(16)19(31)27-9-7-14(8-10-27)11-28-18(30)6-5-17(26-28)29-13-24-12-25-29/h1-6,12-14H,7-11H2.
What are the key properties of 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one?
6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 432.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126863355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).