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

C19H20N4O3S — CID 135651114

IUPAC4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(OCC)c2)c1
InChIInChI=1S/C19H20N4O3S/c1-3-25-15-7-5-6-14(11-15)18-21-22-19(27)23(18)20-12-13-8-9-16(24)17(10-13)26-4-2/h5-12,24H,3-4H2,1-2H3,(H,22,27)/b20-12+
InChIKeyLPSHSBYUJFVDTL-UDWIEESQSA-N
MW384.46 g/mol
LogP3.99
Rot. Bonds7

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

4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135651114) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135651114
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(OCC)c2)c1
InChIInChI=1S/C19H20N4O3S/c1-3-25-15-7-5-6-14(11-15)18-21-22-19(27)23(18)20-12-13-8-9-16(24)17(10-13)26-4-2/h5-12,24H,3-4H2,1-2H3,(H,22,27)/b20-12+
InChIKeyLPSHSBYUJFVDTL-UDWIEESQSA-N
XLogP3.99
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135651114) is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(OCC)c2)c1.
What is the InChIKey of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LPSHSBYUJFVDTL-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-25-15-7-5-6-14(11-15)18-21-22-19(27)23(18)20-12-13-8-9-16(24)17(10-13)26-4-2/h5-12,24H,3-4H2,1-2H3,(H,22,27)/b20-12+.
What are the key properties of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 384.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135651114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).