4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

C10H12N6O2S — CID 177375968

IUPAC4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/Nc2n[nH]c(=S)n2N)ccc1O
InChIInChI=1S/C10H12N6O2S/c1-18-8-4-6(2-3-7(8)17)5-12-13-9-14-15-10(19)16(9)11/h2-5,17H,11H2,1H3,(H,13,14)(H,15,19)/b12-5+
InChIKeyDYUVAXUJQMYJAA-LFYBBSHMSA-N
MW280.31 g/mol
LogP0.81
Rot. Bonds4

About 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 177375968) has the molecular formula C10H12N6O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID177375968
Molecular FormulaC10H12N6O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/Nc2n[nH]c(=S)n2N)ccc1O
InChIInChI=1S/C10H12N6O2S/c1-18-8-4-6(2-3-7(8)17)5-12-13-9-14-15-10(19)16(9)11/h2-5,17H,11H2,1H3,(H,13,14)(H,15,19)/b12-5+
InChIKeyDYUVAXUJQMYJAA-LFYBBSHMSA-N
XLogP0.81
TPSA113.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135548689
N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
CID 135548620
[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]thiourea
CID 9817562
2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
Tyrosinase-IN-1
CID 137138791
4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)-2,6-dimethoxyphenol (15)
CID 137138792
5-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-3-ol
CID 135412161
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
2-((E)-{[3-mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)-6-methoxyphenol
CID 135613834
(4Z)-2-hydroxy-4-[[[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135650835
1-butyl-3-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135676295

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 177375968) is 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/Nc2n[nH]c(=S)n2N)ccc1O.
What is the InChIKey of 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DYUVAXUJQMYJAA-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H12N6O2S/c1-18-8-4-6(2-3-7(8)17)5-12-13-9-14-15-10(19)16(9)11/h2-5,17H,11H2,1H3,(H,13,14)(H,15,19)/b12-5+.
What are the key properties of 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 280.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 177375968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).