3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C20H13Cl3N4O2S — CID 10504882

IUPAC3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C20H13Cl3N4O2S/c21-12-1-4-14(5-2-12)28-11-19-25-26-20(30)27(19)24-10-15-6-8-18(29-15)16-7-3-13(22)9-17(16)23/h1-10H,11H2,(H,26,30)/b24-10+
InChIKeyUYTNZVYSLRLLLE-YSURURNPSA-N
MW479.78 g/mol
LogP6.62
Rot. Bonds6

About 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 10504882) has the molecular formula C20H13Cl3N4O2S and a molecular weight of 479.78 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID10504882
Molecular FormulaC20H13Cl3N4O2S
Molecular Weight479.78 g/mol
Exact Mass477.98
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C20H13Cl3N4O2S/c21-12-1-4-14(5-2-12)28-11-19-25-26-20(30)27(19)24-10-15-6-8-18(29-15)16-7-3-13(22)9-17(16)23/h1-10H,11H2,(H,26,30)/b24-10+
InChIKeyUYTNZVYSLRLLLE-YSURURNPSA-N
XLogP6.62
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 10504882) is 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(Cl)cc2)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UYTNZVYSLRLLLE-YSURURNPSA-N. The full InChI is InChI=1S/C20H13Cl3N4O2S/c21-12-1-4-14(5-2-12)28-11-19-25-26-20(30)27(19)24-10-15-6-8-18(29-15)16-7-3-13(22)9-17(16)23/h1-10H,11H2,(H,26,30)/b24-10+.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 479.78 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10504882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).