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

C10H10N4O3 — CID 139077813

IUPAC4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1/N=C/c1cccc(O)c1O
InChIInChI=1S/C10H10N4O3/c1-6-12-13-10(17)14(6)11-5-7-3-2-4-8(15)9(7)16/h2-5,15-16H,1H3,(H,13,17)/b11-5+
InChIKeyJSHKLJQXXVTMOB-VZUCSPMQSA-N
MW234.22 g/mol
LogP0.17
Rot. Bonds2

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

4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 139077813) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID139077813
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1/N=C/c1cccc(O)c1O
InChIInChI=1S/C10H10N4O3/c1-6-12-13-10(17)14(6)11-5-7-3-2-4-8(15)9(7)16/h2-5,15-16H,1H3,(H,13,17)/b11-5+
InChIKeyJSHKLJQXXVTMOB-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_A(479)', '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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Related Compounds

[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135455078
N'',N'''-Bis[(E)-1-(3,4-dihydroxyphenyl)methylidene]carbonic dihydrazide
CID 135420153
3-[(2,3-Dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130
1-(2,3-Dihydroxybenzylidene)semicarbazide
CID 135452528
N'-[(E)-(2,3-dihydroxyphenyl)methylidene]acetohydrazide
CID 135657776
3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 135425316
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
CID 137133355
3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 137133356
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
CID 137133358
Hydrazinecarboxamide, 2-[(2,3-dihydroxyphenyl)methylene]-
CID 330329
2,3-Dihydroxybenzaldehyde thiosemicarbazone
CID 693171
1,2-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]guanidine
CID 136932706

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one (CID 139077813) is 4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1/N=C/c1cccc(O)c1O.
What is the InChIKey of 4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is JSHKLJQXXVTMOB-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-6-12-13-10(17)14(6)11-5-7-3-2-4-8(15)9(7)16/h2-5,15-16H,1H3,(H,13,17)/b11-5+.
What are the key properties of 4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
4-[(E)-(2,3-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)-(2,3-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139077813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).