4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione

C14H9BrClN3S — CID 50994349

IUPAC4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccc(Br)cc1
InChIInChI=1S/C14H9BrClN3S/c15-10-4-6-12(7-5-10)19-13(17-18-14(19)20)9-2-1-3-11(16)8-9/h1-8H,(H,18,20)
InChIKeyIZSZWDOQLQDLKW-UHFFFAOYSA-N
MW366.67 g/mol
LogP5.01
Rot. Bonds2

About 4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione

4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 50994349) has the molecular formula C14H9BrClN3S and a molecular weight of 366.67 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID50994349
Molecular FormulaC14H9BrClN3S
Molecular Weight366.67 g/mol
Exact Mass364.94
IUPAC Name4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccc(Br)cc1
InChIInChI=1S/C14H9BrClN3S/c15-10-4-6-12(7-5-10)19-13(17-18-14(19)20)9-2-1-3-11(16)8-9/h1-8H,(H,18,20)
InChIKeyIZSZWDOQLQDLKW-UHFFFAOYSA-N
XLogP5.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.67
LogP ≤ 55.01
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-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 50994349) is 4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IZSZWDOQLQDLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3S/c15-10-4-6-12(7-5-10)19-13(17-18-14(19)20)9-2-1-3-11(16)8-9/h1-8H,(H,18,20).
What are the key properties of 4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 366.67 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 50994349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).