1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone

C13H14FN3O2 — CID 78990099

IUPAC1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCc1nnc(C)n1C
InChIInChI=1S/C13H14FN3O2/c1-8(18)11-6-10(14)4-5-12(11)19-7-13-16-15-9(2)17(13)3/h4-6H,7H2,1-3H3
InChIKeyMOBOUTZIUZZBND-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.04
Rot. Bonds4

About 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone

1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone (PubChem CID 78990099) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone
PubChem CID78990099
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCc1nnc(C)n1C
InChIInChI=1S/C13H14FN3O2/c1-8(18)11-6-10(14)4-5-12(11)19-7-13-16-15-9(2)17(13)3/h4-6H,7H2,1-3H3
InChIKeyMOBOUTZIUZZBND-UHFFFAOYSA-N
XLogP2.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone (CID 78990099) is 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1OCc1nnc(C)n1C.
What is the InChIKey of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone?
The InChIKey is MOBOUTZIUZZBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8(18)11-6-10(14)4-5-12(11)19-7-13-16-15-9(2)17(13)3/h4-6H,7H2,1-3H3.
What are the key properties of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone?
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone has a molecular weight of 263.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanone is sourced from PubChem (CID 78990099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).