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

C15H9Cl3N4S — CID 6879246

IUPAC3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl3N4S/c16-11-4-2-1-3-10(11)14-20-21-15(23)22(14)19-8-9-5-6-12(17)13(18)7-9/h1-8H,(H,21,23)/b19-8+
InChIKeyWYRJUDYAOHFTOL-UFWORHAWSA-N
MW383.69 g/mol
LogP5.45
Rot. Bonds3

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

3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6879246) has the molecular formula C15H9Cl3N4S and a molecular weight of 383.69 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6879246
Molecular FormulaC15H9Cl3N4S
Molecular Weight383.69 g/mol
Exact Mass381.96
IUPAC Name3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl3N4S/c16-11-4-2-1-3-10(11)14-20-21-15(23)22(14)19-8-9-5-6-12(17)13(18)7-9/h1-8H,(H,21,23)/b19-8+
InChIKeyWYRJUDYAOHFTOL-UFWORHAWSA-N
XLogP5.45
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6879246) is 3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2Cl)n1/N=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WYRJUDYAOHFTOL-UFWORHAWSA-N. The full InChI is InChI=1S/C15H9Cl3N4S/c16-11-4-2-1-3-10(11)14-20-21-15(23)22(14)19-8-9-5-6-12(17)13(18)7-9/h1-8H,(H,21,23)/b19-8+.
What are the key properties of 3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 383.69 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).