4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

C21H28N4O4S — CID 121117720

IUPAC4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)/C=C/c3ccccc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H28N4O4S/c1-29-14-13-24-21(26)25(19-9-10-19)20(22-24)18-8-5-12-23(16-18)30(27,28)15-11-17-6-3-2-4-7-17/h2-4,6-7,11,15,18-19H,5,8-10,12-14,16H2,1H3/b15-11+
InChIKeyXYOWKGPFCDOKCU-RVDMUPIBSA-N
MW432.55 g/mol
LogP2.21
Rot. Bonds8

About 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 121117720) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID121117720
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)/C=C/c3ccccc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H28N4O4S/c1-29-14-13-24-21(26)25(19-9-10-19)20(22-24)18-8-5-12-23(16-18)30(27,28)15-11-17-6-3-2-4-7-17/h2-4,6-7,11,15,18-19H,5,8-10,12-14,16H2,1H3/b15-11+
InChIKeyXYOWKGPFCDOKCU-RVDMUPIBSA-N
XLogP2.21
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 121117748
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117736
4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 56714279
5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117726
5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115865
4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117751
1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121115659
5-[1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115843
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115689
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115652
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 121115919
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115814

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (CID 121117720) is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(S(=O)(=O)/C=C/c3ccccc3)C2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is XYOWKGPFCDOKCU-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-29-14-13-24-21(26)25(19-9-10-19)20(22-24)18-8-5-12-23(16-18)30(27,28)15-11-17-6-3-2-4-7-17/h2-4,6-7,11,15,18-19H,5,8-10,12-14,16H2,1H3/b15-11+.
What are the key properties of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 432.55 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121117720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).