5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole

C19H18F3N3O — CID 50966969

IUPAC5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
SMILESCOC(c1ccccc1)(c1n[nH]c(CCc2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C19H18F3N3O/c1-26-18(19(20,21)22,15-10-6-3-7-11-15)17-23-16(24-25-17)13-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,23,24,25)
InChIKeyQAEIEZFDIISTFM-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.04
Rot. Bonds6

About 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole

5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole (PubChem CID 50966969) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
PubChem CID50966969
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
SMILESCOC(c1ccccc1)(c1n[nH]c(CCc2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C19H18F3N3O/c1-26-18(19(20,21)22,15-10-6-3-7-11-15)17-23-16(24-25-17)13-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,23,24,25)
InChIKeyQAEIEZFDIISTFM-UHFFFAOYSA-N
XLogP4.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole (CID 50966969) is 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole is COC(c1ccccc1)(c1n[nH]c(CCc2ccccc2)n1)C(F)(F)F.
What is the InChIKey of 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is QAEIEZFDIISTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-26-18(19(20,21)22,15-10-6-3-7-11-15)17-23-16(24-25-17)13-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,23,24,25).
What are the key properties of 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole?
5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 361.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50966969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).