8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C17H13N5O4 — CID 155520955

IUPAC8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNc1nc(-c2cc(O)c(O)c(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C17H13N5O4/c18-15-16-20-22(10-4-2-1-3-5-10)17(26)21(16)8-11(19-15)9-6-12(23)14(25)13(24)7-9/h1-8,23-25H,(H2,18,19)
InChIKeyZXNLEZIGIRYUMA-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.25
Rot. Bonds2

About 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 155520955) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID155520955
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNc1nc(-c2cc(O)c(O)c(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C17H13N5O4/c18-15-16-20-22(10-4-2-1-3-5-10)17(26)21(16)8-11(19-15)9-6-12(23)14(25)13(24)7-9/h1-8,23-25H,(H2,18,19)
InChIKeyZXNLEZIGIRYUMA-UHFFFAOYSA-N
XLogP1.25
TPSA138.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 155520955) is 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Nc1nc(-c2cc(O)c(O)c(O)c2)cn2c(=O)n(-c3ccccc3)nc12.
What is the InChIKey of 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is ZXNLEZIGIRYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c18-15-16-20-22(10-4-2-1-3-5-10)17(26)21(16)8-11(19-15)9-6-12(23)14(25)13(24)7-9/h1-8,23-25H,(H2,18,19).
What are the key properties of 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 351.32 g/mol, XLogP of 1.25, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-phenyl-6-(3,4,5-trihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 155520955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).