4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C14H9Cl3N4O2S — CID 19580803

IUPAC4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1
InChIInChI=1S/C14H9Cl3N4O2S/c15-8-3-11(16)13(12(17)4-8)22-6-10-2-1-9(23-10)5-19-21-7-18-20-14(21)24/h1-5,7H,6H2,(H,20,24)/b19-5+
InChIKeyXWAIKWFIIJWCSR-PTXOJBNSSA-N
MW403.68 g/mol
LogP4.96
Rot. Bonds5

About 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 19580803) has the molecular formula C14H9Cl3N4O2S and a molecular weight of 403.68 g/mol. Its IUPAC name is 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID19580803
Molecular FormulaC14H9Cl3N4O2S
Molecular Weight403.68 g/mol
Exact Mass401.95
IUPAC Name4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1
InChIInChI=1S/C14H9Cl3N4O2S/c15-8-3-11(16)13(12(17)4-8)22-6-10-2-1-9(23-10)5-19-21-7-18-20-14(21)24/h1-5,7H,6H2,(H,20,24)/b19-5+
InChIKeyXWAIKWFIIJWCSR-PTXOJBNSSA-N
XLogP4.96
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.68
LogP ≤ 54.96
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 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 19580803) is 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1.
What is the InChIKey of 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XWAIKWFIIJWCSR-PTXOJBNSSA-N. The full InChI is InChI=1S/C14H9Cl3N4O2S/c15-8-3-11(16)13(12(17)4-8)22-6-10-2-1-9(23-10)5-19-21-7-18-20-14(21)24/h1-5,7H,6H2,(H,20,24)/b19-5+.
What are the key properties of 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 403.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19580803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).