4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C20H28N4O4 — CID 121115839

IUPAC4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)c3cc(C)oc3C)C2)n(C2CC2)c1=O
InChIInChI=1S/C20H28N4O4/c1-13-11-17(14(2)28-13)19(25)22-8-4-5-15(12-22)18-21-23(9-10-27-3)20(26)24(18)16-6-7-16/h11,15-16H,4-10,12H2,1-3H3
InChIKeyJYAZSPMYGGFXLV-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.26
Rot. Bonds6

About 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one

4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115839) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115839
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)c3cc(C)oc3C)C2)n(C2CC2)c1=O
InChIInChI=1S/C20H28N4O4/c1-13-11-17(14(2)28-13)19(25)22-8-4-5-15(12-22)18-21-23(9-10-27-3)20(26)24(18)16-6-7-16/h11,15-16H,4-10,12H2,1-3H3
InChIKeyJYAZSPMYGGFXLV-UHFFFAOYSA-N
XLogP2.26
TPSA82.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115839) is 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(C(=O)c3cc(C)oc3C)C2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is JYAZSPMYGGFXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-13-11-17(14(2)28-13)19(25)22-8-4-5-15(12-22)18-21-23(9-10-27-3)20(26)24(18)16-6-7-16/h11,15-16H,4-10,12H2,1-3H3.
What are the key properties of 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 388.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).