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

C20H22N4O3S — CID 6879249

IUPAC4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCC)c(OC)c2)c1
InChIInChI=1S/C20H22N4O3S/c1-4-26-16-8-6-7-15(12-16)19-22-23-20(28)24(19)21-13-14-9-10-17(27-5-2)18(11-14)25-3/h6-13H,4-5H2,1-3H3,(H,23,28)/b21-13+
InChIKeyCWGABTNNPOQIED-FYJGNVAPSA-N
MW398.49 g/mol
LogP4.30
Rot. Bonds8

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

4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6879249) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6879249
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCC)c(OC)c2)c1
InChIInChI=1S/C20H22N4O3S/c1-4-26-16-8-6-7-15(12-16)19-22-23-20(28)24(19)21-13-14-9-10-17(27-5-2)18(11-14)25-3/h6-13H,4-5H2,1-3H3,(H,23,28)/b21-13+
InChIKeyCWGABTNNPOQIED-FYJGNVAPSA-N
XLogP4.30
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6879249) is 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCC)c(OC)c2)c1.
What is the InChIKey of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CWGABTNNPOQIED-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-26-16-8-6-7-15(12-16)19-22-23-20(28)24(19)21-13-14-9-10-17(27-5-2)18(11-14)25-3/h6-13H,4-5H2,1-3H3,(H,23,28)/b21-13+.
What are the key properties of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 398.49 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).