[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol

C13H15BrFN3O — CID 115396431

IUPAC[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1-c1cccc(F)c1Br
InChIInChI=1S/C13H15BrFN3O/c1-13(2,3)18-10(7-19)16-17-12(18)8-5-4-6-9(15)11(8)14/h4-6,19H,7H2,1-3H3
InChIKeyOJGNSHOKIYDVCI-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.09
Rot. Bonds2

About [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol

[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol (PubChem CID 115396431) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
PubChem CID115396431
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1-c1cccc(F)c1Br
InChIInChI=1S/C13H15BrFN3O/c1-13(2,3)18-10(7-19)16-17-12(18)8-5-4-6-9(15)11(8)14/h4-6,19H,7H2,1-3H3
InChIKeyOJGNSHOKIYDVCI-UHFFFAOYSA-N
XLogP3.09
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396561
[4-tert-butyl-5-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396506
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
CID 115399425
3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
CID 115399393
[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 107984338
[4-tert-butyl-5-(2-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593345
[4-tert-butyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396470
3-(2-bromo-3-fluorophenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397450
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
[5-(2-fluoro-3-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115397022

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol (CID 115396431) is [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1-c1cccc(F)c1Br.
What is the InChIKey of [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is OJGNSHOKIYDVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-13(2,3)18-10(7-19)16-17-12(18)8-5-4-6-9(15)11(8)14/h4-6,19H,7H2,1-3H3.
What are the key properties of [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol?
[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 328.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).