4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C9H7N5O4S — CID 136920925

IUPAC4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2cn[nH]c2=S)c(O)cc1O
InChIInChI=1S/C9H7N5O4S/c15-7-2-8(16)6(14(17)18)1-5(7)3-11-13-4-10-12-9(13)19/h1-4,15-16H,(H,12,19)/b11-3-
InChIKeyGLCJSXLOLLVKLW-JYOAFUTRSA-N
MW281.25 g/mol
LogP1.14
Rot. Bonds3

About 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 136920925) has the molecular formula C9H7N5O4S and a molecular weight of 281.25 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID136920925
Molecular FormulaC9H7N5O4S
Molecular Weight281.25 g/mol
Exact Mass281.02
IUPAC Name4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2cn[nH]c2=S)c(O)cc1O
InChIInChI=1S/C9H7N5O4S/c15-7-2-8(16)6(14(17)18)1-5(7)3-11-13-4-10-12-9(13)19/h1-4,15-16H,(H,12,19)/b11-3-
InChIKeyGLCJSXLOLLVKLW-JYOAFUTRSA-N
XLogP1.14
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519104
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 136874072
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136873963
4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873774
4-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135915614
(1S,2S,6S,7R)-4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 135848193
4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775531
4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874189
4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858517
4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341510
4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580815
4-nitro-6-[(E)-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]benzene-1,3-diol
CID 135618948

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 136920925) is 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(/C=N\n2cn[nH]c2=S)c(O)cc1O.
What is the InChIKey of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GLCJSXLOLLVKLW-JYOAFUTRSA-N. The full InChI is InChI=1S/C9H7N5O4S/c15-7-2-8(16)6(14(17)18)1-5(7)3-11-13-4-10-12-9(13)19/h1-4,15-16H,(H,12,19)/b11-3-.
What are the key properties of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 281.25 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136920925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).