4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one

C19H26N4O3S — CID 72717135

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)/C=C/c3cccs3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C19H26N4O3S/c1-3-22-18(20-23(19(22)25)12-13-26-2)15-8-10-21(11-9-15)17(24)7-6-16-5-4-14-27-16/h4-7,14-15H,3,8-13H2,1-2H3/b7-6+
InChIKeyZKKICYBQBRCCPJ-VOTSOKGWSA-N
MW390.51 g/mol
LogP2.19
Rot. Bonds7

About 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 72717135) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID72717135
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)/C=C/c3cccs3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C19H26N4O3S/c1-3-22-18(20-23(19(22)25)12-13-26-2)15-8-10-21(11-9-15)17(24)7-6-16-5-4-14-27-16/h4-7,14-15H,3,8-13H2,1-2H3/b7-6+
InChIKeyZKKICYBQBRCCPJ-VOTSOKGWSA-N
XLogP2.19
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-4-yl)-1-(2-methoxyethyl)-1H-1,2,4-triazol-5(4H)-one
CID 72717143
4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]piperidine-1-carboxamide
CID 72717144
4-ethyl-1-(2-methoxyethyl)-3-(1-(2-(thiophen-2-yl)acetyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 71793156
1-(1-Morpholin-4-ylethyl)-5-propan-2-yl-3-thiophen-2-yl-1,2,4-triazin-6-one
CID 19787814
(E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 56804266
4-ethyl-1-(2-methoxyethyl)-3-(1-(3-(phenylthio)propanoyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 71793165
4-ethyl-1-(2-methoxyethyl)-3-(1-(4-methylthiophene-2-carbonyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 71793170
1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 72043239
4-ethyl-3-(1-((5-ethylthiophen-2-yl)sulfonyl)piperidin-4-yl)-1-(2-methoxyethyl)-1H-1,2,4-triazol-5(4H)-one
CID 72717205
(E)-4-cyclopropyl-1-methyl-3-(1-(3-(thiophen-2-yl)acryloyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90540609
(E)-4-isopropyl-1-methyl-3-(1-(3-(thiophen-2-yl)acryloyl)piperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90541122
(Z)-4-ethyl-3-((1-(3-(thiophen-2-yl)acryloyl)piperidin-3-yl)methyl)-1H-1,2,4-triazol-5(4H)-one
CID 91816536

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 72717135) is 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)/C=C/c3cccs3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is ZKKICYBQBRCCPJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-3-22-18(20-23(19(22)25)12-13-26-2)15-8-10-21(11-9-15)17(24)7-6-16-5-4-14-27-16/h4-7,14-15H,3,8-13H2,1-2H3/b7-6+.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 390.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 72717135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).