3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H10BrF2N3S — CID 113300114

IUPAC3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2c(F)cc(Br)cc2F)n[nH]c1=S
InChIInChI=1S/C11H10BrF2N3S/c1-5(2)17-10(15-16-11(17)18)9-7(13)3-6(12)4-8(9)14/h3-5H,1-2H3,(H,16,18)
InChIKeySAVQAJZVSUVRSJ-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.23
Rot. Bonds2

About 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 113300114) has the molecular formula C11H10BrF2N3S and a molecular weight of 334.19 g/mol. Its IUPAC name is 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID113300114
Molecular FormulaC11H10BrF2N3S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2c(F)cc(Br)cc2F)n[nH]c1=S
InChIInChI=1S/C11H10BrF2N3S/c1-5(2)17-10(15-16-11(17)18)9-7(13)3-6(12)4-8(9)14/h3-5H,1-2H3,(H,16,18)
InChIKeySAVQAJZVSUVRSJ-UHFFFAOYSA-N
XLogP4.23
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.23
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-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82815406
3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390044
3-(3-fluoro-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390189
3-(2,4-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300104
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300129
3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 104639086
4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389387
3-(2,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390208
3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390160
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 113300114) is 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2c(F)cc(Br)cc2F)n[nH]c1=S.
What is the InChIKey of 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SAVQAJZVSUVRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3S/c1-5(2)17-10(15-16-11(17)18)9-7(13)3-6(12)4-8(9)14/h3-5H,1-2H3,(H,16,18).
What are the key properties of 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 334.19 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).