5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C15H18F3N3O — CID 97454021

IUPAC5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCO[C@@H](C)c1nc(CCc2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C15H18F3N3O/c1-11(22-2)14-19-13(20-21(14)10-15(16,17)18)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyUPRLCYTXAYGQIG-NSHDSACASA-N
MW313.32 g/mol
LogP3.33
Rot. Bonds6

About 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 97454021) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID97454021
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCO[C@@H](C)c1nc(CCc2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C15H18F3N3O/c1-11(22-2)14-19-13(20-21(14)10-15(16,17)18)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyUPRLCYTXAYGQIG-NSHDSACASA-N
XLogP3.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 97454021) is 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CO[C@@H](C)c1nc(CCc2ccccc2)nn1CC(F)(F)F.
What is the InChIKey of 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is UPRLCYTXAYGQIG-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-11(22-2)14-19-13(20-21(14)10-15(16,17)18)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 313.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-methoxyethyl]-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 97454021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).