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

C15H14N4O4S — CID 135630177

IUPAC3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C15H14N4O4S/c1-21-11-6-9(7-12(22-2)13(11)20)8-16-19-14(17-18-15(19)24)10-4-3-5-23-10/h3-8,20H,1-2H3,(H,18,24)/b16-8+
InChIKeyCZBACVXZWLYUEQ-LZYBPNLTSA-N
MW346.37 g/mol
LogP2.81
Rot. Bonds5

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

3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135630177) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135630177
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C15H14N4O4S/c1-21-11-6-9(7-12(22-2)13(11)20)8-16-19-14(17-18-15(19)24)10-4-3-5-23-10/h3-8,20H,1-2H3,(H,18,24)/b16-8+
InChIKeyCZBACVXZWLYUEQ-LZYBPNLTSA-N
XLogP2.81
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(E)-N-(furan-2-ylmethyl)-2-(3,4,5-trimethoxybenzylidene)hydrazinecarbothioamide
CID 9612957
5-(2-Furyl)-4-(((E)-(4-(pentyloxy)phenyl)methylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6879906
2-BR-4-(((3-(2-Furyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-6-methoxyphenol
CID 135630260
2-(((3-(2-Furyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-6-methoxyphenol
CID 135632179
4-Salicylideneamino-3-(furan-2)-5-mercapto-1,2,4-triazole
CID 135630091
4-(furan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 707010
1-(furan-2-ylmethyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6307475
4-[(1E)-2-({[(2-furylmethyl)amino]thioxomethyl}amino)-2-azavinyl]-2-methoxyphe nol
CID 135472973
1-(2-Furanylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5228168
4-({(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}amino)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 9771450
5-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 854610
4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 8980199

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135630177) is 3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc(OC)c1O.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CZBACVXZWLYUEQ-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-21-11-6-9(7-12(22-2)13(11)20)8-16-19-14(17-18-15(19)24)10-4-3-5-23-10/h3-8,20H,1-2H3,(H,18,24)/b16-8+.
What are the key properties of 3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 346.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).