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

C8H9BrN4S — CID 137435704

IUPAC4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole
SMILESCC(C)n1cnnc1-c1nc(Br)cs1
InChIInChI=1S/C8H9BrN4S/c1-5(2)13-4-10-12-7(13)8-11-6(9)3-14-8/h3-5H,1-2H3
InChIKeyHJUUAQAJMVSYNW-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.74
Rot. Bonds2

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

4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole (PubChem CID 137435704) has the molecular formula C8H9BrN4S and a molecular weight of 273.16 g/mol. Its IUPAC name is 4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole
PubChem CID137435704
Molecular FormulaC8H9BrN4S
Molecular Weight273.16 g/mol
Exact Mass271.97
IUPAC Name4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole
SMILESCC(C)n1cnnc1-c1nc(Br)cs1
InChIInChI=1S/C8H9BrN4S/c1-5(2)13-4-10-12-7(13)8-11-6(9)3-14-8/h3-5H,1-2H3
InChIKeyHJUUAQAJMVSYNW-UHFFFAOYSA-N
XLogP2.74
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole (CID 137435704) is 4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole is CC(C)n1cnnc1-c1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole?
The InChIKey is HJUUAQAJMVSYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4S/c1-5(2)13-4-10-12-7(13)8-11-6(9)3-14-8/h3-5H,1-2H3.
What are the key properties of 4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole?
4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole has a molecular weight of 273.16 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole is sourced from PubChem (CID 137435704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).