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

C13H16BrN3S — CID 114023915

IUPAC3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2C(C)(C)C)c1Br
InChIInChI=1S/C13H16BrN3S/c1-8-6-5-7-9(10(8)14)11-15-16-12(18)17(11)13(2,3)4/h5-7H,1-4H3,(H,16,18)
InChIKeyQNVBTQBHMQSTAQ-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.43
Rot. Bonds1

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

3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione (PubChem CID 114023915) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
PubChem CID114023915
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2C(C)(C)C)c1Br
InChIInChI=1S/C13H16BrN3S/c1-8-6-5-7-9(10(8)14)11-15-16-12(18)17(11)13(2,3)4/h5-7H,1-4H3,(H,16,18)
InChIKeyQNVBTQBHMQSTAQ-UHFFFAOYSA-N
XLogP4.43
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.43
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

4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82829207
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300307
4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 113300304
4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 106688245
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115391635
4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 106502410
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 115390628
3-(5-bromo-3-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 115390586

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione (CID 114023915) is 3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2C(C)(C)C)c1Br.
What is the InChIKey of 3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QNVBTQBHMQSTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-8-6-5-7-9(10(8)14)11-15-16-12(18)17(11)13(2,3)4/h5-7H,1-4H3,(H,16,18).
What are the key properties of 3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione?
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione has a molecular weight of 326.26 g/mol, XLogP of 4.43, 1 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-tert-butyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114023915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).