4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

C16H12Cl2N4OS — CID 46203466

IUPAC4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1
InChIInChI=1S/C16H12Cl2N4OS/c17-12-6-7-14(13(18)8-12)23-10-15-20-21-16(24)22(15)19-9-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24)/b19-9+
InChIKeyHRJCSHCAYGGSRC-DJKKODMXSA-N
MW379.27 g/mol
LogP4.71
Rot. Bonds5

About 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 46203466) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID46203466
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1
InChIInChI=1S/C16H12Cl2N4OS/c17-12-6-7-14(13(18)8-12)23-10-15-20-21-16(24)22(15)19-9-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24)/b19-9+
InChIKeyHRJCSHCAYGGSRC-DJKKODMXSA-N
XLogP4.71
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.71
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-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 11762107
4-[(Z)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851693
4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 10906359
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
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-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
3-benzyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520264
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521279
4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126068473

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 46203466) is 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1.
What is the InChIKey of 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HRJCSHCAYGGSRC-DJKKODMXSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c17-12-6-7-14(13(18)8-12)23-10-15-20-21-16(24)22(15)19-9-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24)/b19-9+.
What are the key properties of 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 379.27 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46203466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).