3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole

C13H15BrFN3O2 — CID 167408360

IUPAC3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
SMILESCOCC(F)c1nc(Br)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H15BrFN3O2/c1-19-8-11(15)12-16-13(14)17-18(12)7-9-3-5-10(20-2)6-4-9/h3-6,11H,7-8H2,1-2H3
InChIKeyYEBRZMXHJOWTAG-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.75
Rot. Bonds6

About 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole

3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole (PubChem CID 167408360) has the molecular formula C13H15BrFN3O2 and a molecular weight of 344.18 g/mol. Its IUPAC name is 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
PubChem CID167408360
Molecular FormulaC13H15BrFN3O2
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC Name3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
SMILESCOCC(F)c1nc(Br)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H15BrFN3O2/c1-19-8-11(15)12-16-13(14)17-18(12)7-9-3-5-10(20-2)6-4-9/h3-6,11H,7-8H2,1-2H3
InChIKeyYEBRZMXHJOWTAG-UHFFFAOYSA-N
XLogP2.75
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol
CID 167408364
3,5-dibromo-1-[(3-methoxyphenyl)methyl]-1,2,4-triazole
CID 50999870
5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole
CID 90026187
trichloro-[(4-methoxyphenyl)methyl]silane
CID 11482253
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19586923
2-[2-[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 123785140
4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
CID 19586803
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
4-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-one
CID 16676028
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole
CID 166068450

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole (CID 167408360) is 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole is COCC(F)c1nc(Br)nn1Cc1ccc(OC)cc1.
What is the InChIKey of 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole?
The InChIKey is YEBRZMXHJOWTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2/c1-19-8-11(15)12-16-13(14)17-18(12)7-9-3-5-10(20-2)6-4-9/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole?
3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole has a molecular weight of 344.18 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 167408360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).