4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole

C21H24FN3O — CID 59429970

IUPAC4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole
SMILESCCc1cc(-c2n[nH]nc2-c2ccc(OC)c(F)c2)cc(CC)c1CC
InChIInChI=1S/C21H24FN3O/c1-5-13-10-16(11-14(6-2)17(13)7-3)21-20(23-25-24-21)15-8-9-19(26-4)18(22)12-15/h8-12H,5-7H2,1-4H3,(H,23,24,25)
InChIKeyHTOIERNVGWFBDJ-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.97
Rot. Bonds6

About 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole

4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole (PubChem CID 59429970) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole
PubChem CID59429970
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole
SMILESCCc1cc(-c2n[nH]nc2-c2ccc(OC)c(F)c2)cc(CC)c1CC
InChIInChI=1S/C21H24FN3O/c1-5-13-10-16(11-14(6-2)17(13)7-3)21-20(23-25-24-21)15-8-9-19(26-4)18(22)12-15/h8-12H,5-7H2,1-4H3,(H,23,24,25)
InChIKeyHTOIERNVGWFBDJ-UHFFFAOYSA-N
XLogP4.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole (CID 59429970) is 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole is CCc1cc(-c2n[nH]nc2-c2ccc(OC)c(F)c2)cc(CC)c1CC.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole?
The InChIKey is HTOIERNVGWFBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-5-13-10-16(11-14(6-2)17(13)7-3)21-20(23-25-24-21)15-8-9-19(26-4)18(22)12-15/h8-12H,5-7H2,1-4H3,(H,23,24,25).
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole?
4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole has a molecular weight of 353.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-2H-triazole is sourced from PubChem (CID 59429970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).