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

C18H18N4O2S — CID 6878624

IUPAC4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(-c3ccccc3OC)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4O2S/c1-3-24-14-10-8-13(9-11-14)12-19-22-17(20-21-18(22)25)15-6-4-5-7-16(15)23-2/h4-12H,3H2,1-2H3,(H,21,25)/b19-12+
InChIKeyQCHRNTIZOTVPKO-XDHOZWIPSA-N
MW354.44 g/mol
LogP3.90
Rot. Bonds6

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

4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6878624) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6878624
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(-c3ccccc3OC)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4O2S/c1-3-24-14-10-8-13(9-11-14)12-19-22-17(20-21-18(22)25)15-6-4-5-7-16(15)23-2/h4-12H,3H2,1-2H3,(H,21,25)/b19-12+
InChIKeyQCHRNTIZOTVPKO-XDHOZWIPSA-N
XLogP3.90
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.90
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6878624) is 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(/C=N/n2c(-c3ccccc3OC)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QCHRNTIZOTVPKO-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-3-24-14-10-8-13(9-11-14)12-19-22-17(20-21-18(22)25)15-6-4-5-7-16(15)23-2/h4-12H,3H2,1-2H3,(H,21,25)/b19-12+.
What are the key properties of 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 354.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).