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

C21H30N4O6S — CID 121117751

IUPAC4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)c3ccc(OC)cc3OC)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H30N4O6S/c1-29-12-11-24-21(26)25(16-6-7-16)20(22-24)15-5-4-10-23(14-15)32(27,28)19-9-8-17(30-2)13-18(19)31-3/h8-9,13,15-16H,4-7,10-12,14H2,1-3H3
InChIKeyMAVGNBANWXJJHE-UHFFFAOYSA-N
MW466.56 g/mol
LogP1.61
Rot. Bonds9

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

4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121117751) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121117751
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC Name4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)c3ccc(OC)cc3OC)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H30N4O6S/c1-29-12-11-24-21(26)25(16-6-7-16)20(22-24)15-5-4-10-23(14-15)32(27,28)19-9-8-17(30-2)13-18(19)31-3/h8-9,13,15-16H,4-7,10-12,14H2,1-3H3
InChIKeyMAVGNBANWXJJHE-UHFFFAOYSA-N
XLogP1.61
TPSA104.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 121117720
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 121117748
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 121115919
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 121115933
5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115781
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115814
4-cyclopropyl-5-[1-(3,4-diethoxybenzoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115737
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115689
5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115865
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 121115916

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121117751) is 4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(S(=O)(=O)c3ccc(OC)cc3OC)C2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is MAVGNBANWXJJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6S/c1-29-12-11-24-21(26)25(16-6-7-16)20(22-24)15-5-4-10-23(14-15)32(27,28)19-9-8-17(30-2)13-18(19)31-3/h8-9,13,15-16H,4-7,10-12,14H2,1-3H3.
What are the key properties of 4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 466.56 g/mol, XLogP of 1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121117751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).