3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one

C20H22N6O3 — CID 91628711

IUPAC3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESCc1ccccc1-n1c(CC2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)n[nH]c1=O
InChIInChI=1S/C20H22N6O3/c1-13-4-2-3-5-16(13)26-17(22-24-20(26)29)12-14-8-10-25(11-9-14)19(28)15-6-7-18(27)23-21-15/h2-7,14H,8-12H2,1H3,(H,23,27)(H,24,29)
InChIKeyHGPZTAGRCAFZID-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.05
Rot. Bonds4

About 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one

3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 91628711) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID91628711
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESCc1ccccc1-n1c(CC2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)n[nH]c1=O
InChIInChI=1S/C20H22N6O3/c1-13-4-2-3-5-16(13)26-17(22-24-20(26)29)12-14-8-10-25(11-9-14)19(28)15-6-7-18(27)23-21-15/h2-7,14H,8-12H2,1H3,(H,23,27)(H,24,29)
InChIKeyHGPZTAGRCAFZID-UHFFFAOYSA-N
XLogP1.05
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628710
4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628738
3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628737
3-[[1-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628762
3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628745
N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide
CID 91628765
4-(2-fluorophenyl)-3-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628680
3-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 178186850
3-(4-propylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 103720325
2-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetic acid
CID 78980909
3-[4-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 35951602
4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628661

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one (CID 91628711) is 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one is Cc1ccccc1-n1c(CC2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)n[nH]c1=O.
What is the InChIKey of 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is HGPZTAGRCAFZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13-4-2-3-5-16(13)26-17(22-24-20(26)29)12-14-8-10-25(11-9-14)19(28)15-6-7-18(27)23-21-15/h2-7,14H,8-12H2,1H3,(H,23,27)(H,24,29).
What are the key properties of 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 394.44 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 91628711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).