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

C17H16N4O3S — CID 135630218

IUPAC4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OC)c2O)c1
InChIInChI=1S/C17H16N4O3S/c1-23-13-7-3-5-11(9-13)16-19-20-17(25)21(16)18-10-12-6-4-8-14(24-2)15(12)22/h3-10,22H,1-2H3,(H,20,25)/b18-10+
InChIKeyOHJVALXEAMJSJT-VCHYOVAHSA-N
MW356.41 g/mol
LogP3.21
Rot. Bonds5

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

4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630218) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135630218
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OC)c2O)c1
InChIInChI=1S/C17H16N4O3S/c1-23-13-7-3-5-11(9-13)16-19-20-17(25)21(16)18-10-12-6-4-8-14(24-2)15(12)22/h3-10,22H,1-2H3,(H,20,25)/b18-10+
InChIKeyOHJVALXEAMJSJT-VCHYOVAHSA-N
XLogP3.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135548689
5-phenyl-4-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860841
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
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
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
4-allyl-5-(2,3-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1260064
2-methoxy-5-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenol
CID 6858452
2-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135480447
4-((E)-((E)-3-(2-methoxyphenyl)allylidene)amino)-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol
CID 1566019
5-(4-methoxyphenyl)-4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 1581301

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135630218) is 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OC)c2O)c1.
What is the InChIKey of 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OHJVALXEAMJSJT-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-23-13-7-3-5-11(9-13)16-19-20-17(25)21(16)18-10-12-6-4-8-14(24-2)15(12)22/h3-10,22H,1-2H3,(H,20,25)/b18-10+.
What are the key properties of 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 356.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).