3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline

C13H17BrN4S — CID 82840596

IUPAC3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cn1ncnc1CSc1ccc(N)cc1Br
InChIInChI=1S/C13H17BrN4S/c1-9(2)6-18-13(16-8-17-18)7-19-12-4-3-10(15)5-11(12)14/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyRDGXGOUDSCOFQN-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.57
Rot. Bonds5

About 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline

3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline (PubChem CID 82840596) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline
PubChem CID82840596
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cn1ncnc1CSc1ccc(N)cc1Br
InChIInChI=1S/C13H17BrN4S/c1-9(2)6-18-13(16-8-17-18)7-19-12-4-3-10(15)5-11(12)14/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyRDGXGOUDSCOFQN-UHFFFAOYSA-N
XLogP3.57
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline 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-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline (CID 82840596) is 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline is CC(C)Cn1ncnc1CSc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline?
The InChIKey is RDGXGOUDSCOFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-9(2)6-18-13(16-8-17-18)7-19-12-4-3-10(15)5-11(12)14/h3-5,8-9H,6-7,15H2,1-2H3.
What are the key properties of 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline?
3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline has a molecular weight of 341.28 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 82840596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).