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

C9H8BrN3S — CID 81112656

IUPAC5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc(Br)c(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C9H8BrN3S/c1-5-2-3-7(10)6(4-5)8-11-9(14)13-12-8/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyMLJFDQQVVVHIKT-UHFFFAOYSA-N
MW270.16 g/mol
LogP3.21
Rot. Bonds1

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

5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 81112656) has the molecular formula C9H8BrN3S and a molecular weight of 270.16 g/mol. Its IUPAC name is 5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID81112656
Molecular FormulaC9H8BrN3S
Molecular Weight270.16 g/mol
Exact Mass268.96
IUPAC Name5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc(Br)c(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C9H8BrN3S/c1-5-2-3-7(10)6(4-5)8-11-9(14)13-12-8/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyMLJFDQQVVVHIKT-UHFFFAOYSA-N
XLogP3.21
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 81112656) is 5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is Cc1ccc(Br)c(-c2nc(=S)[nH][nH]2)c1.
What is the InChIKey of 5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is MLJFDQQVVVHIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S/c1-5-2-3-7(10)6(4-5)8-11-9(14)13-12-8/h2-4H,1H3,(H2,11,12,13,14).
What are the key properties of 5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 270.16 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 81112656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).