3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C15H12BrN3S — CID 107982983

IUPAC3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1Br
InChIInChI=1S/C15H12BrN3S/c1-10-6-5-9-12(13(10)16)14-17-18-15(20)19(14)11-7-3-2-4-8-11/h2-9H,1H3,(H,18,20)
InChIKeyHGNLEORJPHLDDJ-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.67
Rot. Bonds2

About 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 107982983) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID107982983
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC Name3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1Br
InChIInChI=1S/C15H12BrN3S/c1-10-6-5-9-12(13(10)16)14-17-18-15(20)19(14)11-7-3-2-4-8-11/h2-9H,1H3,(H,18,20)
InChIKeyHGNLEORJPHLDDJ-UHFFFAOYSA-N
XLogP4.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.67
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-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915
4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589456
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 113300562
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 899210
4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 59922497

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 107982983) is 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1Br.
What is the InChIKey of 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HGNLEORJPHLDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S/c1-10-6-5-9-12(13(10)16)14-17-18-15(20)19(14)11-7-3-2-4-8-11/h2-9H,1H3,(H,18,20).
What are the key properties of 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 346.25 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107982983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).