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

C6H5BrN4S — CID 53401168

IUPAC5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole
SMILESCn1ncnc1-c1ncc(Br)s1
InChIInChI=1S/C6H5BrN4S/c1-11-5(9-3-10-11)6-8-2-4(7)12-6/h2-3H,1H3
InChIKeyWATOFHSMGRCXRR-UHFFFAOYSA-N
MW245.11 g/mol
LogP1.70
Rot. Bonds1

About 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole

5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole (PubChem CID 53401168) has the molecular formula C6H5BrN4S and a molecular weight of 245.11 g/mol. Its IUPAC name is 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole
PubChem CID53401168
Molecular FormulaC6H5BrN4S
Molecular Weight245.11 g/mol
Exact Mass243.94
IUPAC Name5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole
SMILESCn1ncnc1-c1ncc(Br)s1
InChIInChI=1S/C6H5BrN4S/c1-11-5(9-3-10-11)6-8-2-4(7)12-6/h2-3H,1H3
InChIKeyWATOFHSMGRCXRR-UHFFFAOYSA-N
XLogP1.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole?
The IUPAC name of 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole (CID 53401168) is 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole?
The canonical SMILES for 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole is Cn1ncnc1-c1ncc(Br)s1.
What is the InChIKey of 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole?
The InChIKey is WATOFHSMGRCXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4S/c1-11-5(9-3-10-11)6-8-2-4(7)12-6/h2-3H,1H3.
What are the key properties of 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole?
5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole has a molecular weight of 245.11 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole is sourced from PubChem (CID 53401168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).