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

C12H13BrFN3O — CID 113301718

IUPAC[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1-c1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFN3O/c1-2-5-17-11(7-18)15-16-12(17)9-6-8(14)3-4-10(9)13/h3-4,6,18H,2,5,7H2,1H3
InChIKeyUOLVTZAPGLDNOV-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.75
Rot. Bonds4

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

[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol (PubChem CID 113301718) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is [5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
PubChem CID113301718
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1-c1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFN3O/c1-2-5-17-11(7-18)15-16-12(17)9-6-8(14)3-4-10(9)13/h3-4,6,18H,2,5,7H2,1H3
InChIKeyUOLVTZAPGLDNOV-UHFFFAOYSA-N
XLogP2.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(5-fluoro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301703
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
[5-(2-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301728
[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 107984338
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
[5-(2,5-dimethylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301734
[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396767
[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 82891451
[5-(4-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396895
[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397245
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol (CID 113301718) is [5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol is CCCn1c(CO)nnc1-c1cc(F)ccc1Br.
What is the InChIKey of [5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is UOLVTZAPGLDNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-2-5-17-11(7-18)15-16-12(17)9-6-8(14)3-4-10(9)13/h3-4,6,18H,2,5,7H2,1H3.
What are the key properties of [5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 314.16 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 113301718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).