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

C25H26N4O4 — CID 178186850

IUPAC3-[[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
SMILESCc1ccccc1-n1c(CC2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)n[nH]c1=O
InChIInChI=1S/C25H26N4O4/c1-17-4-2-3-5-20(17)29-23(26-27-25(29)31)15-19-10-12-28(13-11-19)24(30)9-7-18-6-8-21-22(14-18)33-16-32-21/h2-9,14,19H,10-13,15-16H2,1H3,(H,27,31)/b9-7+
InChIKeyYKTNHGCVXKXTNP-VQHVLOKHSA-N
MW446.51 g/mol
LogP3.09
Rot. Bonds5

About 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

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 (PubChem CID 178186850) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID178186850
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-[[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
SMILESCc1ccccc1-n1c(CC2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)n[nH]c1=O
InChIInChI=1S/C25H26N4O4/c1-17-4-2-3-5-20(17)29-23(26-27-25(29)31)15-19-10-12-28(13-11-19)24(30)9-7-18-6-8-21-22(14-18)33-16-32-21/h2-9,14,19H,10-13,15-16H2,1H3,(H,27,31)/b9-7+
InChIKeyYKTNHGCVXKXTNP-VQHVLOKHSA-N
XLogP3.09
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628738
3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 91628711
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2362040
3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628767
3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71782909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-n1c(CC2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)n[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is YKTNHGCVXKXTNP-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-4-2-3-5-20(17)29-23(26-27-25(29)31)15-19-10-12-28(13-11-19)24(30)9-7-18-6-8-21-22(14-18)33-16-32-21/h2-9,14,19H,10-13,15-16H2,1H3,(H,27,31)/b9-7+.
What are the key properties of 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?
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 has a molecular weight of 446.51 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178186850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).