(2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol

C12H13BrFN3O — CID 115834049

IUPAC(2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cccc(F)c1Br
InChIInChI=1S/C12H13BrFN3O/c1-2-6-17-10(7-15-16-17)12(18)8-4-3-5-9(14)11(8)13/h3-5,7,12,18H,2,6H2,1H3
InChIKeySQCIIMWXYIRIDA-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.67
Rot. Bonds4

About (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol

(2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol (PubChem CID 115834049) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol
PubChem CID115834049
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name(2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cccc(F)c1Br
InChIInChI=1S/C12H13BrFN3O/c1-2-6-17-10(7-15-16-17)12(18)8-4-3-5-9(14)11(8)13/h3-5,7,12,18H,2,6H2,1H3
InChIKeySQCIIMWXYIRIDA-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-difluorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 105038745
(2,4-dibromophenyl)-(3-propyltriazol-4-yl)methanol
CID 114019485
(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanol
CID 114684911
2-(2-fluorophenyl)-1-(3-propyltriazol-4-yl)ethanol
CID 114686351
(2-bromo-3-fluorophenyl)-(2,3-dimethylimidazol-4-yl)methanol
CID 114283580
(2-amino-5-fluorophenyl)-(3-propyltriazol-4-yl)methanol
CID 114686729
1-(2,6-difluorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688524
(4-methylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684818
2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol
CID 114686324
(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114685279
2-(2,6-difluorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)ethanamine
CID 105038647
(3-fluoro-4-methoxyphenyl)-(3-propyltriazol-4-yl)methanol
CID 114685101

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol?
The IUPAC name of (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol (CID 115834049) is (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol.
What is the SMILES notation for (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol?
The canonical SMILES for (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol is CCCn1nncc1C(O)c1cccc(F)c1Br.
What is the InChIKey of (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol?
The InChIKey is SQCIIMWXYIRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-2-6-17-10(7-15-16-17)12(18)8-4-3-5-9(14)11(8)13/h3-5,7,12,18H,2,6H2,1H3.
What are the key properties of (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol?
(2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol has a molecular weight of 314.16 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol is sourced from PubChem (CID 115834049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).