4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C8H4Cl2FN3S — CID 83078446

IUPAC4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(Cl)c(-n2cn[nH]c2=S)c(Cl)c1
InChIInChI=1S/C8H4Cl2FN3S/c9-5-1-4(11)2-6(10)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15)
InChIKeyOJYNHXFULXHVBH-UHFFFAOYSA-N
MW264.11 g/mol
LogP3.38
Rot. Bonds1

About 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 83078446) has the molecular formula C8H4Cl2FN3S and a molecular weight of 264.11 g/mol. Its IUPAC name is 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID83078446
Molecular FormulaC8H4Cl2FN3S
Molecular Weight264.11 g/mol
Exact Mass262.95
IUPAC Name4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(Cl)c(-n2cn[nH]c2=S)c(Cl)c1
InChIInChI=1S/C8H4Cl2FN3S/c9-5-1-4(11)2-6(10)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15)
InChIKeyOJYNHXFULXHVBH-UHFFFAOYSA-N
XLogP3.38
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Dichloro-6-fluorophenyl)-1-methylguanidine
CID 57157530
1-(2,6-Dichloro-4-fluorophenyl)-1-methylguanidine
CID 57224615
4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 70605946
4-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 5015976
4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 29080330
4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 61470157
4-(4-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 61472747
3-amino-4-(5-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 64571306
3-amino-4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 64571323
3-amino-4-(4-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 64571544
3-amino-4-(2-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 64572574
3-amino-4-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 64574074

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 83078446) is 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1cc(Cl)c(-n2cn[nH]c2=S)c(Cl)c1.
What is the InChIKey of 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OJYNHXFULXHVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2FN3S/c9-5-1-4(11)2-6(10)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15).
What are the key properties of 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 264.11 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83078446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).