4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione

C26H25N7O7 — CID 71000848

IUPAC4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione
SMILESO=C1CCN1C(=O)c1ccc(COCCOCCn2cc(COc3ccc(N4C(=O)N=NC4=O)cc3)nn2)cc1
InChIInChI=1S/C26H25N7O7/c34-23-9-10-32(23)24(35)19-3-1-18(2-4-19)16-39-14-13-38-12-11-31-15-20(27-30-31)17-40-22-7-5-21(6-8-22)33-25(36)28-29-26(33)37/h1-8,15H,9-14,16-17H2
InChIKeyUYPKLKMDJUXVHA-UHFFFAOYSA-N
MW547.53 g/mol
LogP2.98
Rot. Bonds13

About 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione

4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione (PubChem CID 71000848) has the molecular formula C26H25N7O7 and a molecular weight of 547.53 g/mol. Its IUPAC name is 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione.

Molecular Properties

Compound Name4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione
PubChem CID71000848
Molecular FormulaC26H25N7O7
Molecular Weight547.53 g/mol
Exact Mass547.18
IUPAC Name4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione
SMILESO=C1CCN1C(=O)c1ccc(COCCOCCn2cc(COc3ccc(N4C(=O)N=NC4=O)cc3)nn2)cc1
InChIInChI=1S/C26H25N7O7/c34-23-9-10-32(23)24(35)19-3-1-18(2-4-19)16-39-14-13-38-12-11-31-15-20(27-30-31)17-40-22-7-5-21(6-8-22)33-25(36)28-29-26(33)37/h1-8,15H,9-14,16-17H2
InChIKeyUYPKLKMDJUXVHA-UHFFFAOYSA-N
XLogP2.98
TPSA157.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione?
The IUPAC name of 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione (CID 71000848) is 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione.
What is the SMILES notation for 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione?
The canonical SMILES for 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione is O=C1CCN1C(=O)c1ccc(COCCOCCn2cc(COc3ccc(N4C(=O)N=NC4=O)cc3)nn2)cc1.
What is the InChIKey of 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione?
The InChIKey is UYPKLKMDJUXVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O7/c34-23-9-10-32(23)24(35)19-3-1-18(2-4-19)16-39-14-13-38-12-11-31-15-20(27-30-31)17-40-22-7-5-21(6-8-22)33-25(36)28-29-26(33)37/h1-8,15H,9-14,16-17H2.
What are the key properties of 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione?
4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione has a molecular weight of 547.53 g/mol, XLogP of 2.98, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione is sourced from PubChem (CID 71000848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).