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

C12H13BrFN3O2 — CID 115396004

IUPAC[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
SMILESCOCCn1c(CO)nnc1-c1cc(F)cc(Br)c1
InChIInChI=1S/C12H13BrFN3O2/c1-19-3-2-17-11(7-18)15-16-12(17)8-4-9(13)6-10(14)5-8/h4-6,18H,2-3,7H2,1H3
InChIKeyTZVPTMUCLOJGHF-UHFFFAOYSA-N
MW330.16 g/mol
LogP1.99
Rot. Bonds5

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

[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396004) has the molecular formula C12H13BrFN3O2 and a molecular weight of 330.16 g/mol. Its IUPAC name is [5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396004
Molecular FormulaC12H13BrFN3O2
Molecular Weight330.16 g/mol
Exact Mass329.02
IUPAC Name[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
SMILESCOCCn1c(CO)nnc1-c1cc(F)cc(Br)c1
InChIInChI=1S/C12H13BrFN3O2/c1-19-3-2-17-11(7-18)15-16-12(17)8-4-9(13)6-10(14)5-8/h4-6,18H,2-3,7H2,1H3
InChIKeyTZVPTMUCLOJGHF-UHFFFAOYSA-N
XLogP1.99
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395966
[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593704
3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398890
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397448
[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396767
[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943970
3-(3-bromo-4-methylphenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397533
3-(2-bromo-3-fluorophenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397450
[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301718
[5-(2-cyclopentylethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395987
[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115395940

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol (CID 115396004) is [5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol is COCCn1c(CO)nnc1-c1cc(F)cc(Br)c1.
What is the InChIKey of [5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is TZVPTMUCLOJGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2/c1-19-3-2-17-11(7-18)15-16-12(17)8-4-9(13)6-10(14)5-8/h4-6,18H,2-3,7H2,1H3.
What are the key properties of [5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 330.16 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).