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

C10H10N4O3 — CID 137133355

IUPAC4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H10N4O3/c1-6-12-13-10(17)14(6)11-5-7-2-3-8(15)9(16)4-7/h2-5,15-16H,1H3,(H,13,17)/b11-5+
InChIKeyUOQBGAHKRWTWMY-VZUCSPMQSA-N
MW234.22 g/mol
LogP0.17
Rot. Bonds2

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

4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 137133355) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID137133355
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H10N4O3/c1-6-12-13-10(17)14(6)11-5-7-2-3-8(15)9(16)4-7/h2-5,15-16H,1H3,(H,13,17)/b11-5+
InChIKeyUOQBGAHKRWTWMY-VZUCSPMQSA-N
XLogP0.17
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.17
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-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one (CID 137133355) is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is UOQBGAHKRWTWMY-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-6-12-13-10(17)14(6)11-5-7-2-3-8(15)9(16)4-7/h2-5,15-16H,1H3,(H,13,17)/b11-5+.
What are the key properties of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 234.22 g/mol, XLogP of 0.17, 2 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137133355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).