1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione

C23H30N4O4 — CID 121115659

IUPAC1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOCCn1nc(C2CCCN(C(=O)CCC(=O)c3ccccc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C23H30N4O4/c1-31-15-14-26-23(30)27(19-9-10-19)22(24-26)18-8-5-13-25(16-18)21(29)12-11-20(28)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3
InChIKeyWIYIFCWDDBDWOH-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.40
Rot. Bonds9

About 1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione

1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 121115659) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID121115659
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOCCn1nc(C2CCCN(C(=O)CCC(=O)c3ccccc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C23H30N4O4/c1-31-15-14-26-23(30)27(19-9-10-19)22(24-26)18-8-5-13-25(16-18)21(29)12-11-20(28)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3
InChIKeyWIYIFCWDDBDWOH-UHFFFAOYSA-N
XLogP2.40
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-pentanoylpiperidin-3-yl)-1,2,4-triazol-3-one
CID 121115702
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-(quinoxaline-6-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115896
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115800
4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115706
N-(4-chlorophenyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115913
4-cyclopropyl-5-[1-(3,4-diethoxybenzoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115737
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 1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 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) is 1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione is COCCn1nc(C2CCCN(C(=O)CCC(=O)c3ccccc3)C2)n(C2CC2)c1=O.
What is the InChIKey of 1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is WIYIFCWDDBDWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-31-15-14-26-23(30)27(19-9-10-19)22(24-26)18-8-5-13-25(16-18)21(29)12-11-20(28)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3.
What are the key properties of 1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 426.52 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 121115659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).