2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide

C20H20N4O8 — CID 146328389

IUPAC2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(O)c(O)c2)nc1C(=O)CC(O)O)NCc1cccc(OO)c1
InChIInChI=1S/C20H20N4O8/c25-14-5-4-12(7-15(14)26)19-22-20(16(27)8-18(29)30)24(23-19)10-17(28)21-9-11-2-1-3-13(6-11)32-31/h1-7,18,25-26,29-31H,8-10H2,(H,21,28)
InChIKeySWSXXCLWFKXOQF-UHFFFAOYSA-N
MW444.40 g/mol
LogP0.41
Rot. Bonds9

About 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide

2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide (PubChem CID 146328389) has the molecular formula C20H20N4O8 and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide
PubChem CID146328389
Molecular FormulaC20H20N4O8
Molecular Weight444.40 g/mol
Exact Mass444.13
IUPAC Name2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(O)c(O)c2)nc1C(=O)CC(O)O)NCc1cccc(OO)c1
InChIInChI=1S/C20H20N4O8/c25-14-5-4-12(7-15(14)26)19-22-20(16(27)8-18(29)30)24(23-19)10-17(28)21-9-11-2-1-3-13(6-11)32-31/h1-7,18,25-26,29-31H,8-10H2,(H,21,28)
InChIKeySWSXXCLWFKXOQF-UHFFFAOYSA-N
XLogP0.41
TPSA187.26 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500444.40
LogP ≤ 50.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide (CID 146328389) is 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide is O=C(Cn1nc(-c2ccc(O)c(O)c2)nc1C(=O)CC(O)O)NCc1cccc(OO)c1.
What is the InChIKey of 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide?
The InChIKey is SWSXXCLWFKXOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O8/c25-14-5-4-12(7-15(14)26)19-22-20(16(27)8-18(29)30)24(23-19)10-17(28)21-9-11-2-1-3-13(6-11)32-31/h1-7,18,25-26,29-31H,8-10H2,(H,21,28).
What are the key properties of 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide?
2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide has a molecular weight of 444.40 g/mol, XLogP of 0.41, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide is sourced from PubChem (CID 146328389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).