copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)

C24H22Cl4CuN8S2 — CID 66559367

IUPACcopper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)
SMILESCCCc1nnc([S-])n1/N=C/c1ccc(Cl)cc1Cl.CCCc1nnc([S-])n1/N=C/c1ccc(Cl)cc1Cl.[Cu+2]
InChIInChI=1S/2C12H12Cl2N4S.Cu/c2*1-2-3-11-16-17-12(19)18(11)15-7-8-4-5-9(13)6-10(8)14;/h2*4-7H,2-3H2,1H3,(H,17,19);/q;;+2/p-2/b2*15-7+;
InChIKeyVPTYUZPJULISFM-WCMIZXEPSA-L
MW691.99 g/mol
LogP6.65
Rot. Bonds8

About copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)

copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate) (PubChem CID 66559367) has the molecular formula C24H22Cl4CuN8S2 and a molecular weight of 691.99 g/mol. Its IUPAC name is copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate).

Molecular Properties

Compound Namecopper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)
PubChem CID66559367
Molecular FormulaC24H22Cl4CuN8S2
Molecular Weight691.99 g/mol
Exact Mass688.95
IUPAC Namecopper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)
SMILESCCCc1nnc([S-])n1/N=C/c1ccc(Cl)cc1Cl.CCCc1nnc([S-])n1/N=C/c1ccc(Cl)cc1Cl.[Cu+2]
InChIInChI=1S/2C12H12Cl2N4S.Cu/c2*1-2-3-11-16-17-12(19)18(11)15-7-8-4-5-9(13)6-10(8)14;/h2*4-7H,2-3H2,1H3,(H,17,19);/q;;+2/p-2/b2*15-7+;
InChIKeyVPTYUZPJULISFM-WCMIZXEPSA-L
XLogP6.65
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.99
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
CID 14874901
4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)
CID 25187056
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 6162520
6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126306877
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6880511
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892232
6-bromo-3-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126326740
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6866625
2-[(2,4-dichlorophenyl)methylideneamino]oxy-N-pentan-3-ylacetamide
CID 2436771
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine
CID 6892217
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892212

Frequently Asked Questions

What is the IUPAC name of copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)?
The IUPAC name of copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate) (CID 66559367) is copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate).
What is the SMILES notation for copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)?
The canonical SMILES for copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate) is CCCc1nnc([S-])n1/N=C/c1ccc(Cl)cc1Cl.CCCc1nnc([S-])n1/N=C/c1ccc(Cl)cc1Cl.[Cu+2].
What is the InChIKey of copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)?
The InChIKey is VPTYUZPJULISFM-WCMIZXEPSA-L. The full InChI is InChI=1S/2C12H12Cl2N4S.Cu/c2*1-2-3-11-16-17-12(19)18(11)15-7-8-4-5-9(13)6-10(8)14;/h2*4-7H,2-3H2,1H3,(H,17,19);/q;;+2/p-2/b2*15-7+;.
What are the key properties of copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate)?
copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate) has a molecular weight of 691.99 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(4-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate) is sourced from PubChem (CID 66559367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).