2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol

C12H13BrFN3O — CID 58244193

IUPAC2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol
SMILESCn1c(-c2ccc(F)cc2Br)nnc1C(C)(C)O
InChIInChI=1S/C12H13BrFN3O/c1-12(2,18)11-16-15-10(17(11)3)8-5-4-7(14)6-9(8)13/h4-6,18H,1-3H3
InChIKeyJNQULKFQMYLTKF-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.61
Rot. Bonds2

About 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol

2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol (PubChem CID 58244193) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol
PubChem CID58244193
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol
SMILESCn1c(-c2ccc(F)cc2Br)nnc1C(C)(C)O
InChIInChI=1S/C12H13BrFN3O/c1-12(2,18)11-16-15-10(17(11)3)8-5-4-7(14)6-9(8)13/h4-6,18H,1-3H3
InChIKeyJNQULKFQMYLTKF-UHFFFAOYSA-N
XLogP2.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol?
The IUPAC name of 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol (CID 58244193) is 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol is Cn1c(-c2ccc(F)cc2Br)nnc1C(C)(C)O.
What is the InChIKey of 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol?
The InChIKey is JNQULKFQMYLTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-12(2,18)11-16-15-10(17(11)3)8-5-4-7(14)6-9(8)13/h4-6,18H,1-3H3.
What are the key properties of 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol?
2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol has a molecular weight of 314.16 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol is sourced from PubChem (CID 58244193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).