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

C18H24N4O2S — CID 90541122

IUPAC2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)/C=C/c3cccs3)C2)nn(C)c1=O
InChIInChI=1S/C18H24N4O2S/c1-13(2)22-17(19-20(3)18(22)24)14-6-4-10-21(12-14)16(23)9-8-15-7-5-11-25-15/h5,7-9,11,13-14H,4,6,10,12H2,1-3H3/b9-8+
InChIKeyCNBFFJZTGBQHJI-CMDGGOBGSA-N
MW360.48 g/mol
LogP2.64
Rot. Bonds4

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

2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 90541122) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID90541122
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)/C=C/c3cccs3)C2)nn(C)c1=O
InChIInChI=1S/C18H24N4O2S/c1-13(2)22-17(19-20(3)18(22)24)14-6-4-10-21(12-14)16(23)9-8-15-7-5-11-25-15/h5,7-9,11,13-14H,4,6,10,12H2,1-3H3/b9-8+
InChIKeyCNBFFJZTGBQHJI-CMDGGOBGSA-N
XLogP2.64
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one (CID 90541122) is 2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)/C=C/c3cccs3)C2)nn(C)c1=O.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is CNBFFJZTGBQHJI-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-13(2)22-17(19-20(3)18(22)24)14-6-4-10-21(12-14)16(23)9-8-15-7-5-11-25-15/h5,7-9,11,13-14H,4,6,10,12H2,1-3H3/b9-8+.
What are the key properties of 2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one?
2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 360.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90541122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).