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

C17H18N4O3S — CID 110520884

IUPAC4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)c(OCC)c1
InChIInChI=1S/C17H18N4O3S/c1-3-22-13-8-7-12(15(10-13)23-4-2)11-18-21-16(19-20-17(21)25)14-6-5-9-24-14/h5-11H,3-4H2,1-2H3,(H,20,25)/b18-11-
InChIKeyZSEFSZVREALVAT-WQRHYEAKSA-N
MW358.42 g/mol
LogP3.88
Rot. Bonds7

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

4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 110520884) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID110520884
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)c(OCC)c1
InChIInChI=1S/C17H18N4O3S/c1-3-22-13-8-7-12(15(10-13)23-4-2)11-18-21-16(19-20-17(21)25)14-6-5-9-24-14/h5-11H,3-4H2,1-2H3,(H,20,25)/b18-11-
InChIKeyZSEFSZVREALVAT-WQRHYEAKSA-N
XLogP3.88
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-[(2-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 949008
4-[(Z)-(3-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520931
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136736760
4-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461718
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5424979
4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520890
3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
4-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461523

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 110520884) is 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)c(OCC)c1.
What is the InChIKey of 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZSEFSZVREALVAT-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-22-13-8-7-12(15(10-13)23-4-2)11-18-21-16(19-20-17(21)25)14-6-5-9-24-14/h5-11H,3-4H2,1-2H3,(H,20,25)/b18-11-.
What are the key properties of 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 358.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).