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

C14H11BrN4O3S — CID 135630260

IUPAC4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C14H11BrN4O3S/c1-21-11-6-8(5-9(15)12(11)20)7-16-19-13(17-18-14(19)23)10-3-2-4-22-10/h2-7,20H,1H3,(H,18,23)/b16-7+
InChIKeyBFZYYEPMYYRRTE-FRKPEAEDSA-N
MW395.24 g/mol
LogP3.56
Rot. Bonds4

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

4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630260) has the molecular formula C14H11BrN4O3S and a molecular weight of 395.24 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135630260
Molecular FormulaC14H11BrN4O3S
Molecular Weight395.24 g/mol
Exact Mass393.97
IUPAC Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C14H11BrN4O3S/c1-21-11-6-8(5-9(15)12(11)20)7-16-19-13(17-18-14(19)23)10-3-2-4-22-10/h2-7,20H,1H3,(H,18,23)/b16-7+
InChIKeyBFZYYEPMYYRRTE-FRKPEAEDSA-N
XLogP3.56
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N1-(2-furylmethyl)-2-(3,5-dibromo-4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472972
2-[(2E)-2-(3-bromo-4-hydroxy-5-methoxybenzylidene)hydrazinyl]-N-(furan-2-ylmethyl)-2-oxoacetamide
CID 135628658
4-(((3-(2-Furyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135630177
2-(((3-(2-Furyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-6-methoxyphenol
CID 135632179
4-[(1E)-2-({[(2-furylmethyl)amino]thioxomethyl}amino)-2-azavinyl]-2-methoxyphe nol
CID 135472973
4-({(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}amino)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 9771450
2-Bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 2401274
4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 1187870
4-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5451019
4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 6865491
4-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461550
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461589

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 135630260) is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc(Br)c1O.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BFZYYEPMYYRRTE-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H11BrN4O3S/c1-21-11-6-8(5-9(15)12(11)20)7-16-19-13(17-18-14(19)23)10-3-2-4-22-10/h2-7,20H,1H3,(H,18,23)/b16-7+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 395.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).