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

C22H20N4O3S — CID 110520930

IUPAC3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)c1OCc1cccc(C)c1
InChIInChI=1S/C22H20N4O3S/c1-15-6-3-7-16(12-15)14-29-20-17(8-4-9-18(20)27-2)13-23-26-21(24-25-22(26)30)19-10-5-11-28-19/h3-13H,14H2,1-2H3,(H,25,30)/b23-13-
InChIKeyGGSVVANNSOZZTJ-QRVIBDJDSA-N
MW420.49 g/mol
LogP4.98
Rot. Bonds7

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

3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520930) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110520930
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)c1OCc1cccc(C)c1
InChIInChI=1S/C22H20N4O3S/c1-15-6-3-7-16(12-15)14-29-20-17(8-4-9-18(20)27-2)13-23-26-21(24-25-22(26)30)19-10-5-11-28-19/h3-13H,14H2,1-2H3,(H,25,30)/b23-13-
InChIKeyGGSVVANNSOZZTJ-QRVIBDJDSA-N
XLogP4.98
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.98
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)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520379
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5424979
4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520064
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008
4-[(2-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 949008
4-[(Z)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710605
4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520884
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
3-(furan-2-yl)-4-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9461696
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204
4-[(Z)-(3-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520931
4-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461718

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520930) is 3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)c1OCc1cccc(C)c1.
What is the InChIKey of 3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GGSVVANNSOZZTJ-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-15-6-3-7-16(12-15)14-29-20-17(8-4-9-18(20)27-2)13-23-26-21(24-25-22(26)30)19-10-5-11-28-19/h3-13H,14H2,1-2H3,(H,25,30)/b23-13-.
What are the key properties of 3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 420.49 g/mol, XLogP of 4.98, 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-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).