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

C17H16N4O3S — CID 135632125

IUPAC4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C17H16N4O3S/c1-23-13-6-4-12(5-7-13)16-19-20-17(25)21(16)18-10-11-3-8-14(22)15(9-11)24-2/h3-10,22H,1-2H3,(H,20,25)/b18-10+
InChIKeyLLVALXGAPFYBOI-VCHYOVAHSA-N
MW356.41 g/mol
LogP3.21
Rot. Bonds5

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

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135632125) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135632125
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C17H16N4O3S/c1-23-13-6-4-12(5-7-13)16-19-20-17(25)21(16)18-10-11-3-8-14(22)15(9-11)24-2/h3-10,22H,1-2H3,(H,20,25)/b18-10+
InChIKeyLLVALXGAPFYBOI-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_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135841863
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135630128
[2-methoxy-4-[[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
CID 1417931
3-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630424
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335
3-(2-chlorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630468
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136757766
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5423312
4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 172975108

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135632125) is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LLVALXGAPFYBOI-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-23-13-6-4-12(5-7-13)16-19-20-17(25)21(16)18-10-11-3-8-14(22)15(9-11)24-2/h3-10,22H,1-2H3,(H,20,25)/b18-10+.
What are the key properties of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135632125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).