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

C14H9Cl2N3S — CID 742321

IUPAC3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C14H9Cl2N3S/c15-9-6-7-11(12(16)8-9)13-17-18-14(20)19(13)10-4-2-1-3-5-10/h1-8H,(H,18,20)
InChIKeyFZHHEYHBLWXVLF-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.90
Rot. Bonds2

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

3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 742321) has the molecular formula C14H9Cl2N3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID742321
Molecular FormulaC14H9Cl2N3S
Molecular Weight322.22 g/mol
Exact Mass320.99
IUPAC Name3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C14H9Cl2N3S/c15-9-6-7-11(12(16)8-9)13-17-18-14(20)19(13)10-4-2-1-3-5-10/h1-8H,(H,18,20)
InChIKeyFZHHEYHBLWXVLF-UHFFFAOYSA-N
XLogP4.90
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.90
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-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 742321) is 3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FZHHEYHBLWXVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3S/c15-9-6-7-11(12(16)8-9)13-17-18-14(20)19(13)10-4-2-1-3-5-10/h1-8H,(H,18,20).
What are the key properties of 3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 322.22 g/mol, XLogP of 4.90, 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-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 742321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).