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

C17H16N4O2S — CID 162655031

IUPAC4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(O)ccc1/C=N/n1c(-c2ccccc2C)n[nH]c1=S
InChIInChI=1S/C17H16N4O2S/c1-11-5-3-4-6-14(11)16-19-20-17(24)21(16)18-10-12-7-8-13(22)9-15(12)23-2/h3-10,22H,1-2H3,(H,20,24)/b18-10+
InChIKeyFAOLNXUDVQULJK-VCHYOVAHSA-N
MW340.41 g/mol
LogP3.51
Rot. Bonds4

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

4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162655031) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID162655031
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(O)ccc1/C=N/n1c(-c2ccccc2C)n[nH]c1=S
InChIInChI=1S/C17H16N4O2S/c1-11-5-3-4-6-14(11)16-19-20-17(24)21(16)18-10-12-7-8-13(22)9-15(12)23-2/h3-10,22H,1-2H3,(H,20,24)/b18-10+
InChIKeyFAOLNXUDVQULJK-VCHYOVAHSA-N
XLogP3.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
5-phenyl-4-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860841
4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135650969
4-amino-5-(2,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2526749
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
4-[(E)-3-(2-Methoxy-phenyl)-prop-2-en-(E)-ylideneamino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6884425
4-{(1E)-2-[4-(phenylmethoxy)phenyl]-1-azavinyl}-5-(2-methylphenyl)-1,2,4-triaz ole-3-thiol
CID 9713081
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2,6-dimethoxy-phenol
CID 135470805
4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135650903
1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
CID 135675974
Phenyl-thioacetic acid [1-(2-hydroxy-4-methoxy-phenyl)-meth-(E)-ylidene]-hydrazide
CID 136029182

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 162655031) is 4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(O)ccc1/C=N/n1c(-c2ccccc2C)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FAOLNXUDVQULJK-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-5-3-4-6-14(11)16-19-20-17(24)21(16)18-10-12-7-8-13(22)9-15(12)23-2/h3-10,22H,1-2H3,(H,20,24)/b18-10+.
What are the key properties of 4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 340.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162655031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).