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

C17H16N4O3S — CID 135651108

IUPAC4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C17H16N4O3S/c1-2-24-13-5-3-4-12(9-13)16-19-20-17(25)21(16)18-10-11-6-7-14(22)15(23)8-11/h3-10,22-23H,2H2,1H3,(H,20,25)/b18-10+
InChIKeyIVFZQKLHQPDEBG-VCHYOVAHSA-N
MW356.41 g/mol
LogP3.30
Rot. Bonds5

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

4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135651108) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135651108
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C17H16N4O3S/c1-2-24-13-5-3-4-12(9-13)16-19-20-17(25)21(16)18-10-11-6-7-14(22)15(23)8-11/h3-10,22-23H,2H2,1H3,(H,20,25)/b18-10+
InChIKeyIVFZQKLHQPDEBG-VCHYOVAHSA-N
XLogP3.30
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135651108) is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(O)c2)c1.
What is the InChIKey of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IVFZQKLHQPDEBG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-24-13-5-3-4-12(9-13)16-19-20-17(25)21(16)18-10-11-6-7-14(22)15(23)8-11/h3-10,22-23H,2H2,1H3,(H,20,25)/b18-10+.
What are the key properties of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 356.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135651108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).