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

C6H5BrN4S — CID 130665243

IUPAC2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole
SMILESBrc1ncn(Cc2nccs2)n1
InChIInChI=1S/C6H5BrN4S/c7-6-9-4-11(10-6)3-5-8-1-2-12-5/h1-2,4H,3H2
InChIKeyXVYDOWPCLJVYME-UHFFFAOYSA-N
MW245.11 g/mol
LogP1.55
Rot. Bonds2

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

2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole (PubChem CID 130665243) has the molecular formula C6H5BrN4S and a molecular weight of 245.11 g/mol. Its IUPAC name is 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole
PubChem CID130665243
Molecular FormulaC6H5BrN4S
Molecular Weight245.11 g/mol
Exact Mass243.94
IUPAC Name2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole
SMILESBrc1ncn(Cc2nccs2)n1
InChIInChI=1S/C6H5BrN4S/c7-6-9-4-11(10-6)3-5-8-1-2-12-5/h1-2,4H,3H2
InChIKeyXVYDOWPCLJVYME-UHFFFAOYSA-N
XLogP1.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole 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 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole (CID 130665243) is 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole is Brc1ncn(Cc2nccs2)n1.
What is the InChIKey of 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole?
The InChIKey is XVYDOWPCLJVYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4S/c7-6-9-4-11(10-6)3-5-8-1-2-12-5/h1-2,4H,3H2.
What are the key properties of 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole?
2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole has a molecular weight of 245.11 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 130665243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).