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

C18H18N4OS — CID 6859355

IUPAC4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C18H18N4OS/c1-3-23-16-10-5-4-8-15(16)12-19-22-17(20-21-18(22)24)14-9-6-7-13(2)11-14/h4-12H,3H2,1-2H3,(H,21,24)/b19-12+
InChIKeyYNEMCIPVERVYMO-XDHOZWIPSA-N
MW338.44 g/mol
LogP4.20
Rot. Bonds5

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

4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6859355) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6859355
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C18H18N4OS/c1-3-23-16-10-5-4-8-15(16)12-19-22-17(20-21-18(22)24)14-9-6-7-13(2)11-14/h4-12H,3H2,1-2H3,(H,21,24)/b19-12+
InChIKeyYNEMCIPVERVYMO-XDHOZWIPSA-N
XLogP4.20
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6859355) is 4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccccc1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YNEMCIPVERVYMO-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-3-23-16-10-5-4-8-15(16)12-19-22-17(20-21-18(22)24)14-9-6-7-13(2)11-14/h4-12H,3H2,1-2H3,(H,21,24)/b19-12+.
What are the key properties of 4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 338.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).