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

C22H30N4O4S — CID 121117748

IUPAC4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)/C=C/c3ccc(C)cc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C22H30N4O4S/c1-17-5-7-18(8-6-17)11-15-31(28,29)24-12-3-4-19(16-24)21-23-25(13-14-30-2)22(27)26(21)20-9-10-20/h5-8,11,15,19-20H,3-4,9-10,12-14,16H2,1-2H3/b15-11+
InChIKeyFABRCQRQIDLNNH-RVDMUPIBSA-N
MW446.57 g/mol
LogP2.51
Rot. Bonds8

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

4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 121117748) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID121117748
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)/C=C/c3ccc(C)cc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C22H30N4O4S/c1-17-5-7-18(8-6-17)11-15-31(28,29)24-12-3-4-19(16-24)21-23-25(13-14-30-2)22(27)26(21)20-9-10-20/h5-8,11,15,19-20H,3-4,9-10,12-14,16H2,1-2H3/b15-11+
InChIKeyFABRCQRQIDLNNH-RVDMUPIBSA-N
XLogP2.51
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 121117720
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-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117736
4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117751
5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115865
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115814
N-(4-chlorophenyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115913
4-cyclopropyl-2-(2-methoxyethyl)-5-(1-pentanoylpiperidin-3-yl)-1,2,4-triazol-3-one
CID 121115702
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-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 56714279
4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115706

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (CID 121117748) is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(S(=O)(=O)/C=C/c3ccc(C)cc3)C2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is FABRCQRQIDLNNH-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-17-5-7-18(8-6-17)11-15-31(28,29)24-12-3-4-19(16-24)21-23-25(13-14-30-2)22(27)26(21)20-9-10-20/h5-8,11,15,19-20H,3-4,9-10,12-14,16H2,1-2H3/b15-11+.
What are the key properties of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 446.57 g/mol, XLogP of 2.51, 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-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121117748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).