2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione

C16H11Cl3N4S — CID 6900289

IUPAC2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESS=c1n(/N=C/c2ccc(Cl)cc2Cl)cnn1Cc1ccccc1Cl
InChIInChI=1S/C16H11Cl3N4S/c17-13-6-5-11(15(19)7-13)8-20-23-10-21-22(16(23)24)9-12-3-1-2-4-14(12)18/h1-8,10H,9H2/b20-8+
InChIKeyJHJDGNPZRJADES-DNTJNYDQSA-N
MW397.72 g/mol
LogP5.30
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione

2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione (PubChem CID 6900289) has the molecular formula C16H11Cl3N4S and a molecular weight of 397.72 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione
PubChem CID6900289
Molecular FormulaC16H11Cl3N4S
Molecular Weight397.72 g/mol
Exact Mass395.98
IUPAC Name2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESS=c1n(/N=C/c2ccc(Cl)cc2Cl)cnn1Cc1ccccc1Cl
InChIInChI=1S/C16H11Cl3N4S/c17-13-6-5-11(15(19)7-13)8-20-23-10-21-22(16(23)24)9-12-3-1-2-4-14(12)18/h1-8,10H,9H2/b20-8+
InChIKeyJHJDGNPZRJADES-DNTJNYDQSA-N
XLogP5.30
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.72
LogP ≤ 55.30
H-Bond Donors ≤ 50
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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
CID 2323817
4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
CID 2323813
2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
CID 6900278
methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6900288
1-[(2-chlorophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110524431
2-[(Z)-(2,4-dichlorophenyl)methylideneamino]isoindole-1,3-dione
CID 5392488
4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7728552
(Z)-1-(2,4-dichlorophenyl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
CID 5402226
(Z)-N-[(Z)-(2-bromophenyl)methylideneamino]-1-(2,4-dichlorophenyl)methanimine
CID 6156927
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine
CID 2321936
N-[2-(3-chloro-2-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)methanimine
CID 14599842
3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one
CID 9238775

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione (CID 6900289) is 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione is S=c1n(/N=C/c2ccc(Cl)cc2Cl)cnn1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione?
The InChIKey is JHJDGNPZRJADES-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H11Cl3N4S/c17-13-6-5-11(15(19)7-13)8-20-23-10-21-22(16(23)24)9-12-3-1-2-4-14(12)18/h1-8,10H,9H2/b20-8+.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione?
2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione has a molecular weight of 397.72 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione is sourced from PubChem (CID 6900289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).