1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol

C13H15BrFN3O — CID 106461840

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol
SMILESCn1nnc(Br)c1C(O)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C13H15BrFN3O/c1-13(2,8-4-6-9(15)7-5-8)11(19)10-12(14)16-17-18(10)3/h4-7,11,19H,1-3H3
InChIKeyIJUPJEFRXKHQAL-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.73
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol

1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol (PubChem CID 106461840) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol
PubChem CID106461840
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol
SMILESCn1nnc(Br)c1C(O)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C13H15BrFN3O/c1-13(2,8-4-6-9(15)7-5-8)11(19)10-12(14)16-17-18(10)3/h4-7,11,19H,1-3H3
InChIKeyIJUPJEFRXKHQAL-UHFFFAOYSA-N
XLogP2.73
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-(4-tert-butylphenyl)methanamine
CID 106465277
(5-bromo-3-methyltriazol-4-yl)-(4-fluoro-2-iodophenyl)methanol
CID 114030491
(5-bromo-3-methyltriazol-4-yl)-[3-(trifluoromethyl)phenyl]methanol
CID 106461185
(3-bromo-4-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methanol
CID 106461184
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 106462568
(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
CID 106465440
(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methanamine
CID 106462222
(5-bromo-3-methyltriazol-4-yl)-(4-chlorophenyl)methanol
CID 106461142
(5-bromo-3-methyltriazol-4-yl)-(2-fluoro-3-methylphenyl)methanol
CID 106465421
(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-pyridinyl)methanamine
CID 106462732
(5-bromo-3-methyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanol
CID 106465474
(5-bromo-3-methyltriazol-4-yl)-thiophen-3-ylmethanol
CID 106461139

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol (CID 106461840) is 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol is Cn1nnc(Br)c1C(O)C(C)(C)c1ccc(F)cc1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol?
The InChIKey is IJUPJEFRXKHQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-13(2,8-4-6-9(15)7-5-8)11(19)10-12(14)16-17-18(10)3/h4-7,11,19H,1-3H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol?
1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol has a molecular weight of 328.19 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)-2-methylpropan-1-ol is sourced from PubChem (CID 106461840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).