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

C19H20N4O2S — CID 6861340

IUPAC4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1OC
InChIInChI=1S/C19H20N4O2S/c1-4-25-16-9-8-14(11-17(16)24-3)12-20-23-18(21-22-19(23)26)15-7-5-6-13(2)10-15/h5-12H,4H2,1-3H3,(H,22,26)/b20-12+
InChIKeyAXTVPMPPLMESMI-UDWIEESQSA-N
MW368.46 g/mol
LogP4.21
Rot. Bonds6

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

4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6861340) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6861340
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1OC
InChIInChI=1S/C19H20N4O2S/c1-4-25-16-9-8-14(11-17(16)24-3)12-20-23-18(21-22-19(23)26)15-7-5-6-13(2)10-15/h5-12H,4H2,1-3H3,(H,22,26)/b20-12+
InChIKeyAXTVPMPPLMESMI-UDWIEESQSA-N
XLogP4.21
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6861340) is 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AXTVPMPPLMESMI-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-4-25-16-9-8-14(11-17(16)24-3)12-20-23-18(21-22-19(23)26)15-7-5-6-13(2)10-15/h5-12H,4H2,1-3H3,(H,22,26)/b20-12+.
What are the key properties of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 368.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6861340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).