4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

C10H8BrN3OS — CID 104604242

IUPAC4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCn1ncnc1Sc1cc(Br)ccc1C=O
InChIInChI=1S/C10H8BrN3OS/c1-14-10(12-6-13-14)16-9-4-8(11)3-2-7(9)5-15/h2-6H,1H3
InChIKeyJKVIYMAGRXSUTI-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.54
Rot. Bonds3

About 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (PubChem CID 104604242) has the molecular formula C10H8BrN3OS and a molecular weight of 298.17 g/mol. Its IUPAC name is 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
PubChem CID104604242
Molecular FormulaC10H8BrN3OS
Molecular Weight298.17 g/mol
Exact Mass296.96
IUPAC Name4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCn1ncnc1Sc1cc(Br)ccc1C=O
InChIInChI=1S/C10H8BrN3OS/c1-14-10(12-6-13-14)16-9-4-8(11)3-2-7(9)5-15/h2-6H,1H3
InChIKeyJKVIYMAGRXSUTI-UHFFFAOYSA-N
XLogP2.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde 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 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The IUPAC name of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (CID 104604242) is 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is Cn1ncnc1Sc1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The InChIKey is JKVIYMAGRXSUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3OS/c1-14-10(12-6-13-14)16-9-4-8(11)3-2-7(9)5-15/h2-6H,1H3.
What are the key properties of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde has a molecular weight of 298.17 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 104604242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).