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

C21H18N4O2S — CID 135651129

IUPAC3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C21H18N4O2S/c1-2-27-16-8-5-7-15(12-16)20-23-24-21(28)25(20)22-13-18-17-9-4-3-6-14(17)10-11-19(18)26/h3-13,26H,2H2,1H3,(H,24,28)/b22-13+
InChIKeyJUXDGADARMMZHR-LPYMAVHISA-N
MW390.47 g/mol
LogP4.75
Rot. Bonds5

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

3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135651129) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135651129
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C21H18N4O2S/c1-2-27-16-8-5-7-15(12-16)20-23-24-21(28)25(20)22-13-18-17-9-4-3-6-14(17)10-11-19(18)26/h3-13,26H,2H2,1H3,(H,24,28)/b22-13+
InChIKeyJUXDGADARMMZHR-LPYMAVHISA-N
XLogP4.75
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135651129) is 3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JUXDGADARMMZHR-LPYMAVHISA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-2-27-16-8-5-7-15(12-16)20-23-24-21(28)25(20)22-13-18-17-9-4-3-6-14(17)10-11-19(18)26/h3-13,26H,2H2,1H3,(H,24,28)/b22-13+.
What are the key properties of 3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 390.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135651129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).