5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol

C18H20N6O2S — CID 17074765

IUPAC5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1ccc(/C=N/Nc2nnc(SCc3ccccc3C)n2N)cc1O
InChIInChI=1S/C18H20N6O2S/c1-12-5-3-4-6-14(12)11-27-18-23-22-17(24(18)19)21-20-10-13-7-8-16(26-2)15(25)9-13/h3-10,25H,11,19H2,1-2H3,(H,21,22)/b20-10+
InChIKeyJQXFZLMIUIEJMF-KEBDBYFISA-N
MW384.47 g/mol
LogP2.75
Rot. Bonds7

About 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol

5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 17074765) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID17074765
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1ccc(/C=N/Nc2nnc(SCc3ccccc3C)n2N)cc1O
InChIInChI=1S/C18H20N6O2S/c1-12-5-3-4-6-14(12)11-27-18-23-22-17(24(18)19)21-20-10-13-7-8-16(26-2)15(25)9-13/h3-10,25H,11,19H2,1-2H3,(H,21,22)/b20-10+
InChIKeyJQXFZLMIUIEJMF-KEBDBYFISA-N
XLogP2.75
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048642
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17074739
2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 17074736
2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17074771
2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 17074741
3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17074686
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17048094
2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17048656
2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 17048641
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17048709
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076265
5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075393

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol (CID 17074765) is 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol is COc1ccc(/C=N/Nc2nnc(SCc3ccccc3C)n2N)cc1O.
What is the InChIKey of 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is JQXFZLMIUIEJMF-KEBDBYFISA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-12-5-3-4-6-14(12)11-27-18-23-22-17(24(18)19)21-20-10-13-7-8-16(26-2)15(25)9-13/h3-10,25H,11,19H2,1-2H3,(H,21,22)/b20-10+.
What are the key properties of 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol?
5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 384.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 17074765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).