4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one

C15H12N4O3 — CID 137133358

IUPAC4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N4O3/c20-12-7-6-10(8-13(12)21)9-16-19-14(17-18-15(19)22)11-4-2-1-3-5-11/h1-9,20-21H,(H,18,22)/b16-9+
InChIKeyMKXUYBZZPNMZHA-CXUHLZMHSA-N
MW296.29 g/mol
LogP1.53
Rot. Bonds3

About 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one

4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 137133358) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
PubChem CID137133358
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N4O3/c20-12-7-6-10(8-13(12)21)9-16-19-14(17-18-15(19)22)11-4-2-1-3-5-11/h1-9,20-21H,(H,18,22)/b16-9+
InChIKeyMKXUYBZZPNMZHA-CXUHLZMHSA-N
XLogP1.53
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one (CID 137133358) is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is MKXUYBZZPNMZHA-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-12-7-6-10(8-13(12)21)9-16-19-14(17-18-15(19)22)11-4-2-1-3-5-11/h1-9,20-21H,(H,18,22)/b16-9+.
What are the key properties of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137133358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).