6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione

C17H17N5O5 — CID 2362040

IUPAC6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C17H17N5O5/c23-14(4-2-11-1-3-12-13(9-11)27-10-26-12)21-5-7-22(8-6-21)15-16(24)18-17(25)20-19-15/h1-4,9H,5-8,10H2,(H2,18,20,24,25)/b4-2+
InChIKeyGTXXESWHBOYLAO-DUXPYHPUSA-N
MW371.35 g/mol
LogP-0.45
Rot. Bonds3

About 6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione

6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 2362040) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
PubChem CID2362040
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C17H17N5O5/c23-14(4-2-11-1-3-12-13(9-11)27-10-26-12)21-5-7-22(8-6-21)15-16(24)18-17(25)20-19-15/h1-4,9H,5-8,10H2,(H2,18,20,24,25)/b4-2+
InChIKeyGTXXESWHBOYLAO-DUXPYHPUSA-N
XLogP-0.45
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350756
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1311669
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 97288951
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559068
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982794

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 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) is 6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1.
What is the InChIKey of 6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is GTXXESWHBOYLAO-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H17N5O5/c23-14(4-2-11-1-3-12-13(9-11)27-10-26-12)21-5-7-22(8-6-21)15-16(24)18-17(25)20-19-15/h1-4,9H,5-8,10H2,(H2,18,20,24,25)/b4-2+.
What are the key properties of 6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 371.35 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 2362040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).