3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C15H11Cl2N3S — CID 764330

IUPAC3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C15H11Cl2N3S/c1-9-2-5-11(6-3-9)20-14(18-19-15(20)21)12-7-4-10(16)8-13(12)17/h2-8H,1H3,(H,19,21)
InChIKeyDTLZFSMUSOLSDH-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.21
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 764330) has the molecular formula C15H11Cl2N3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID764330
Molecular FormulaC15H11Cl2N3S
Molecular Weight336.25 g/mol
Exact Mass335.01
IUPAC Name3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C15H11Cl2N3S/c1-9-2-5-11(6-3-9)20-14(18-19-15(20)21)12-7-4-10(16)8-13(12)17/h2-8H,1H3,(H,19,21)
InChIKeyDTLZFSMUSOLSDH-UHFFFAOYSA-N
XLogP5.21
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 764330) is 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DTLZFSMUSOLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3S/c1-9-2-5-11(6-3-9)20-14(18-19-15(20)21)12-7-4-10(16)8-13(12)17/h2-8H,1H3,(H,19,21).
What are the key properties of 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 336.25 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).