1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole

C12H12F3N3O2 — CID 141437956

IUPAC1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole
SMILESCOc1ccc(Cn2cc(OCC(F)(F)F)nn2)cc1
InChIInChI=1S/C12H12F3N3O2/c1-19-10-4-2-9(3-5-10)6-18-7-11(16-17-18)20-8-12(13,14)15/h2-5,7H,6,8H2,1H3
InChIKeyQPAIXENHLNDZKG-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.28
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole

1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole (PubChem CID 141437956) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole
PubChem CID141437956
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole
SMILESCOc1ccc(Cn2cc(OCC(F)(F)F)nn2)cc1
InChIInChI=1S/C12H12F3N3O2/c1-19-10-4-2-9(3-5-10)6-18-7-11(16-17-18)20-8-12(13,14)15/h2-5,7H,6,8H2,1H3
InChIKeyQPAIXENHLNDZKG-UHFFFAOYSA-N
XLogP2.28
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole (CID 141437956) is 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole is COc1ccc(Cn2cc(OCC(F)(F)F)nn2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole?
The InChIKey is QPAIXENHLNDZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-19-10-4-2-9(3-5-10)6-18-7-11(16-17-18)20-8-12(13,14)15/h2-5,7H,6,8H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole?
1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole has a molecular weight of 287.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxy)triazole is sourced from PubChem (CID 141437956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).