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

C12H14BrN3S — CID 26435612

IUPAC4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C(C)C)n[nH]c2=S)c(Br)c1
InChIInChI=1S/C12H14BrN3S/c1-7(2)11-14-15-12(17)16(11)10-5-4-8(3)6-9(10)13/h4-7H,1-3H3,(H,15,17)
InChIKeyLBOCNNDSXLIKJN-UHFFFAOYSA-N
MW312.24 g/mol
LogP4.12
Rot. Bonds2

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

4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 26435612) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID26435612
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C(C)C)n[nH]c2=S)c(Br)c1
InChIInChI=1S/C12H14BrN3S/c1-7(2)11-14-15-12(17)16(11)10-5-4-8(3)6-9(10)13/h4-7H,1-3H3,(H,15,17)
InChIKeyLBOCNNDSXLIKJN-UHFFFAOYSA-N
XLogP4.12
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 26435612) is 4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(C(C)C)n[nH]c2=S)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LBOCNNDSXLIKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-7(2)11-14-15-12(17)16(11)10-5-4-8(3)6-9(10)13/h4-7H,1-3H3,(H,15,17).
What are the key properties of 4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 312.24 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 26435612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).