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

C17H16N4O2S — CID 162661561

IUPAC4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)c(O)c1
InChIInChI=1S/C17H16N4O2S/c1-11-5-3-4-6-14(11)16-19-20-17(24)21(16)18-10-12-7-8-13(23-2)9-15(12)22/h3-10,22H,1-2H3,(H,20,24)/b18-10+
InChIKeySWTQCTUMRLJYJB-VCHYOVAHSA-N
MW340.41 g/mol
LogP3.51
Rot. Bonds4

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

4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162661561) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID162661561
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)c(O)c1
InChIInChI=1S/C17H16N4O2S/c1-11-5-3-4-6-14(11)16-19-20-17(24)21(16)18-10-12-7-8-13(23-2)9-15(12)22/h3-10,22H,1-2H3,(H,20,24)/b18-10+
InChIKeySWTQCTUMRLJYJB-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_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 162661561) is 4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SWTQCTUMRLJYJB-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(23-2)9-15(12)22/h3-10,22H,1-2H3,(H,20,24)/b18-10+.
What are the key properties of 4-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-4-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)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162661561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).