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

C11H13BrN4S — CID 113300304

IUPAC3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2ccc(Br)cn2)n[nH]c1=S
InChIInChI=1S/C11H13BrN4S/c1-11(2,3)16-9(14-15-10(16)17)8-5-4-7(12)6-13-8/h4-6H,1-3H3,(H,15,17)
InChIKeyGCCYUPWKDPHJIM-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.52
Rot. Bonds1

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

3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione (PubChem CID 113300304) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
PubChem CID113300304
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2ccc(Br)cn2)n[nH]c1=S
InChIInChI=1S/C11H13BrN4S/c1-11(2,3)16-9(14-15-10(16)17)8-5-4-7(12)6-13-8/h4-6H,1-3H3,(H,15,17)
InChIKeyGCCYUPWKDPHJIM-UHFFFAOYSA-N
XLogP3.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione (CID 113300304) is 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(-c2ccc(Br)cn2)n[nH]c1=S.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GCCYUPWKDPHJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-11(2,3)16-9(14-15-10(16)17)8-5-4-7(12)6-13-8/h4-6H,1-3H3,(H,15,17).
What are the key properties of 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione?
3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione has a molecular weight of 313.22 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).