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

C13H10N4O2S — CID 135630091

IUPAC3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1/C=N/n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H10N4O2S/c18-10-5-2-1-4-9(10)8-14-17-12(15-16-13(17)20)11-6-3-7-19-11/h1-8,18H,(H,16,20)/b14-8+
InChIKeyUTSINLBKLUUSFO-RIYZIHGNSA-N
MW286.32 g/mol
LogP2.79
Rot. Bonds3

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

3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135630091) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135630091
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1/C=N/n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H10N4O2S/c18-10-5-2-1-4-9(10)8-14-17-12(15-16-13(17)20)11-6-3-7-19-11/h1-8,18H,(H,16,20)/b14-8+
InChIKeyUTSINLBKLUUSFO-RIYZIHGNSA-N
XLogP2.79
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.79
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-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135630091) is 3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccccc1/C=N/n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UTSINLBKLUUSFO-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-10-5-2-1-4-9(10)8-14-17-12(15-16-13(17)20)11-6-3-7-19-11/h1-8,18H,(H,16,20)/b14-8+.
What are the key properties of 3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 286.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).