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

C14H9Cl2N3S — CID 29071345

IUPAC4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3S/c15-11-7-6-10(8-12(11)16)19-13(17-18-14(19)20)9-4-2-1-3-5-9/h1-8H,(H,18,20)
InChIKeyDNICLZIYYRZHLP-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.90
Rot. Bonds2

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

4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 29071345) has the molecular formula C14H9Cl2N3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID29071345
Molecular FormulaC14H9Cl2N3S
Molecular Weight322.22 g/mol
Exact Mass320.99
IUPAC Name4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3S/c15-11-7-6-10(8-12(11)16)19-13(17-18-14(19)20)9-4-2-1-3-5-9/h1-8H,(H,18,20)
InChIKeyDNICLZIYYRZHLP-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 4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 29071345) is 4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DNICLZIYYRZHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3S/c15-11-7-6-10(8-12(11)16)19-13(17-18-14(19)20)9-4-2-1-3-5-9/h1-8H,(H,18,20).
What are the key properties of 4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(3,4-dichlorophenyl)-3-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 4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29071345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).