5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole

C16H13F2N3O — CID 173217856

IUPAC5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole
SMILESCc1cccc(-c2n[nH]c(-c3ccc(OCF)c(F)c3)n2)c1
InChIInChI=1S/C16H13F2N3O/c1-10-3-2-4-11(7-10)15-19-16(21-20-15)12-5-6-14(22-9-17)13(18)8-12/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyFYQIXMRZDKAHFY-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.89
Rot. Bonds4

About 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole

5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole (PubChem CID 173217856) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole
PubChem CID173217856
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole
SMILESCc1cccc(-c2n[nH]c(-c3ccc(OCF)c(F)c3)n2)c1
InChIInChI=1S/C16H13F2N3O/c1-10-3-2-4-11(7-10)15-19-16(21-20-15)12-5-6-14(22-9-17)13(18)8-12/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyFYQIXMRZDKAHFY-UHFFFAOYSA-N
XLogP3.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole (CID 173217856) is 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole is Cc1cccc(-c2n[nH]c(-c3ccc(OCF)c(F)c3)n2)c1.
What is the InChIKey of 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is FYQIXMRZDKAHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O/c1-10-3-2-4-11(7-10)15-19-16(21-20-15)12-5-6-14(22-9-17)13(18)8-12/h2-8H,9H2,1H3,(H,19,20,21).
What are the key properties of 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole?
5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 301.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(fluoromethoxy)phenyl]-3-(3-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 173217856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).