3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H11BrClN3S — CID 113300129

IUPAC3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cc(Br)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H11BrClN3S/c1-6(2)16-10(14-15-11(16)17)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3,(H,15,17)
InChIKeyPHEWMLANYITZBY-UHFFFAOYSA-N
MW332.65 g/mol
LogP4.60
Rot. Bonds2

About 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 113300129) has the molecular formula C11H11BrClN3S and a molecular weight of 332.65 g/mol. Its IUPAC name is 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID113300129
Molecular FormulaC11H11BrClN3S
Molecular Weight332.65 g/mol
Exact Mass330.95
IUPAC Name3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cc(Br)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H11BrClN3S/c1-6(2)16-10(14-15-11(16)17)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3,(H,15,17)
InChIKeyPHEWMLANYITZBY-UHFFFAOYSA-N
XLogP4.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 54.60
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

3-(2,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390208
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300114
3-(2,4-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300104
3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390160
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073
3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390044
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165
3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389362
4-propan-2-yl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389976
3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9152021
4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 106502410

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 113300129) is 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2cc(Br)ccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PHEWMLANYITZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3S/c1-6(2)16-10(14-15-11(16)17)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3,(H,15,17).
What are the key properties of 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 332.65 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).