4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione

C8H5BrClN3S — CID 17370886

IUPAC4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1-c1ccc(Br)cc1Cl
InChIInChI=1S/C8H5BrClN3S/c9-5-1-2-7(6(10)3-5)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyLCCUNRNWRYUBCL-UHFFFAOYSA-N
MW290.57 g/mol
LogP3.35
Rot. Bonds1

About 4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione

4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17370886) has the molecular formula C8H5BrClN3S and a molecular weight of 290.57 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID17370886
Molecular FormulaC8H5BrClN3S
Molecular Weight290.57 g/mol
Exact Mass288.91
IUPAC Name4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1-c1ccc(Br)cc1Cl
InChIInChI=1S/C8H5BrClN3S/c9-5-1-2-7(6(10)3-5)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyLCCUNRNWRYUBCL-UHFFFAOYSA-N
XLogP3.35
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.57
LogP ≤ 53.35
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-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 17370886) is 4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1-c1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LCCUNRNWRYUBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3S/c9-5-1-2-7(6(10)3-5)13-4-11-12-8(13)14/h1-4H,(H,12,14).
What are the key properties of 4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 290.57 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17370886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).