5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one

C13H11N5O3 — CID 135869641

IUPAC5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one
SMILESNc1ccc(-n2c(-c3ccc(=O)[nH]c3O)n[nH]c2=O)cc1
InChIInChI=1S/C13H11N5O3/c14-7-1-3-8(4-2-7)18-11(16-17-13(18)21)9-5-6-10(19)15-12(9)20/h1-6H,14H2,(H,17,21)(H2,15,19,20)
InChIKeyNQSINJHJGBSYSR-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.20
Rot. Bonds2

About 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one

5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one (PubChem CID 135869641) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one
PubChem CID135869641
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one
SMILESNc1ccc(-n2c(-c3ccc(=O)[nH]c3O)n[nH]c2=O)cc1
InChIInChI=1S/C13H11N5O3/c14-7-1-3-8(4-2-7)18-11(16-17-13(18)21)9-5-6-10(19)15-12(9)20/h1-6H,14H2,(H,17,21)(H2,15,19,20)
InChIKeyNQSINJHJGBSYSR-UHFFFAOYSA-N
XLogP0.20
TPSA129.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde
CID 177345748
3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 11280919
3-(2,4-dihydroxy-5-methylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 170547987
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
5-[4-(3,5-dimethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1,3-dihydroindol-2-one
CID 135971881
1-(4-aminophenyl)pyrrole-2,5-diol
CID 91562681
4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 136620813
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 176552195
3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 143589407
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 177126538
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
CID 143589751
3-(4-aminophenyl)-1H-quinazoline-2,4-dione;ethane
CID 91428000

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one?
The IUPAC name of 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one (CID 135869641) is 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one is Nc1ccc(-n2c(-c3ccc(=O)[nH]c3O)n[nH]c2=O)cc1.
What is the InChIKey of 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one?
The InChIKey is NQSINJHJGBSYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c14-7-1-3-8(4-2-7)18-11(16-17-13(18)21)9-5-6-10(19)15-12(9)20/h1-6H,14H2,(H,17,21)(H2,15,19,20).
What are the key properties of 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one?
5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one has a molecular weight of 285.26 g/mol, XLogP of 0.20, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 135869641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).