7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione

C17H16Cl2N4O6 — CID 140546044

IUPAC7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione
SMILESCc1nc(OCCN2CCOC3(C2)OC(=O)C(=O)O3)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O6/c1-10-20-16(21-23(10)11-2-3-12(18)13(19)8-11)26-6-4-22-5-7-27-17(9-22)28-14(24)15(25)29-17/h2-3,8H,4-7,9H2,1H3
InChIKeyZONYAFJNDPWVRE-UHFFFAOYSA-N
MW443.24 g/mol
LogP1.35
Rot. Bonds5

About 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione

7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione (PubChem CID 140546044) has the molecular formula C17H16Cl2N4O6 and a molecular weight of 443.24 g/mol. Its IUPAC name is 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione.

Molecular Properties

Compound Name7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione
PubChem CID140546044
Molecular FormulaC17H16Cl2N4O6
Molecular Weight443.24 g/mol
Exact Mass442.04
IUPAC Name7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione
SMILESCc1nc(OCCN2CCOC3(C2)OC(=O)C(=O)O3)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O6/c1-10-20-16(21-23(10)11-2-3-12(18)13(19)8-11)26-6-4-22-5-7-27-17(9-22)28-14(24)15(25)29-17/h2-3,8H,4-7,9H2,1H3
InChIKeyZONYAFJNDPWVRE-UHFFFAOYSA-N
XLogP1.35
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione?
The IUPAC name of 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione (CID 140546044) is 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione.
What is the SMILES notation for 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione?
The canonical SMILES for 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione is Cc1nc(OCCN2CCOC3(C2)OC(=O)C(=O)O3)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione?
The InChIKey is ZONYAFJNDPWVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O6/c1-10-20-16(21-23(10)11-2-3-12(18)13(19)8-11)26-6-4-22-5-7-27-17(9-22)28-14(24)15(25)29-17/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione?
7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione has a molecular weight of 443.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione is sourced from PubChem (CID 140546044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).