4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C17H22N4O2S — CID 91816536

IUPAC4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCCN(C(=O)/C=C\c3cccs3)C2)n[nH]c1=O
InChIInChI=1S/C17H22N4O2S/c1-2-21-15(18-19-17(21)23)11-13-5-3-9-20(12-13)16(22)8-7-14-6-4-10-24-14/h4,6-8,10,13H,2-3,5,9,11-12H2,1H3,(H,19,23)/b8-7-
InChIKeyBFXZEUWPMXZMDS-FPLPWBNLSA-N
MW346.46 g/mol
LogP2.15
Rot. Bonds5

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

4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91816536) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID91816536
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCCN(C(=O)/C=C\c3cccs3)C2)n[nH]c1=O
InChIInChI=1S/C17H22N4O2S/c1-2-21-15(18-19-17(21)23)11-13-5-3-9-20(12-13)16(22)8-7-14-6-4-10-24-14/h4,6-8,10,13H,2-3,5,9,11-12H2,1H3,(H,19,23)/b8-7-
InChIKeyBFXZEUWPMXZMDS-FPLPWBNLSA-N
XLogP2.15
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 91816536) is 4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCCN(C(=O)/C=C\c3cccs3)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BFXZEUWPMXZMDS-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-21-15(18-19-17(21)23)11-13-5-3-9-20(12-13)16(22)8-7-14-6-4-10-24-14/h4,6-8,10,13H,2-3,5,9,11-12H2,1H3,(H,19,23)/b8-7-.
What are the key properties of 4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 346.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91816536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).