4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

C16H10Cl4N4OS — CID 11762107

IUPAC4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2c(Cl)cc(Cl)cc2Cl)n1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C16H10Cl4N4OS/c17-10-3-1-2-9(4-10)7-21-24-14(22-23-16(24)26)8-25-15-12(19)5-11(18)6-13(15)20/h1-7H,8H2,(H,23,26)/b21-7+
InChIKeyUUBUPDHOWUKHFN-QPSGOUHRSA-N
MW448.16 g/mol
LogP6.02
Rot. Bonds5

About 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 11762107) has the molecular formula C16H10Cl4N4OS and a molecular weight of 448.16 g/mol. Its IUPAC name is 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID11762107
Molecular FormulaC16H10Cl4N4OS
Molecular Weight448.16 g/mol
Exact Mass445.93
IUPAC Name4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2c(Cl)cc(Cl)cc2Cl)n1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C16H10Cl4N4OS/c17-10-3-1-2-9(4-10)7-21-24-14(22-23-16(24)26)8-25-15-12(19)5-11(18)6-13(15)20/h1-7H,8H2,(H,23,26)/b21-7+
InChIKeyUUBUPDHOWUKHFN-QPSGOUHRSA-N
XLogP6.02
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.16
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 10906359
4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 46203466
3-butyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673510
3-benzyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520264
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767766
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
4-[(Z)-(3-chlorophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6403953
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112538495

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 11762107) is 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2c(Cl)cc(Cl)cc2Cl)n1/N=C/c1cccc(Cl)c1.
What is the InChIKey of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UUBUPDHOWUKHFN-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H10Cl4N4OS/c17-10-3-1-2-9(4-10)7-21-24-14(22-23-16(24)26)8-25-15-12(19)5-11(18)6-13(15)20/h1-7H,8H2,(H,23,26)/b21-7+.
What are the key properties of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 448.16 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11762107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).