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

C18H20N4O3S — CID 9461696

IUPAC3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3ccco3)n[nH]c2=S)ccc1OCC(C)C
InChIInChI=1S/C18H20N4O3S/c1-12(2)11-25-14-7-6-13(9-16(14)23-3)10-19-22-17(20-21-18(22)26)15-5-4-8-24-15/h4-10,12H,11H2,1-3H3,(H,21,26)/b19-10-
InChIKeyBXWRHZQYJOAVGI-GRSHGNNSSA-N
MW372.45 g/mol
LogP4.13
Rot. Bonds7

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

3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9461696) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9461696
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3ccco3)n[nH]c2=S)ccc1OCC(C)C
InChIInChI=1S/C18H20N4O3S/c1-12(2)11-25-14-7-6-13(9-16(14)23-3)10-19-22-17(20-21-18(22)26)15-5-4-8-24-15/h4-10,12H,11H2,1-3H3,(H,21,26)/b19-10-
InChIKeyBXWRHZQYJOAVGI-GRSHGNNSSA-N
XLogP4.13
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.13
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'}

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Related Compounds

4-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461718
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-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
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)-(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
methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 5424838
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
4-[(2-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 949008
4-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461541

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9461696) is 3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(-c3ccco3)n[nH]c2=S)ccc1OCC(C)C.
What is the InChIKey of 3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BXWRHZQYJOAVGI-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12(2)11-25-14-7-6-13(9-16(14)23-3)10-19-22-17(20-21-18(22)26)15-5-4-8-24-15/h4-10,12H,11H2,1-3H3,(H,21,26)/b19-10-.
What are the key properties of 3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 372.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9461696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).