5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole

C12H12F3N3O — CID 95126547

IUPAC5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole
SMILESCc1nc([C@@H](C)Oc2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C12H12F3N3O/c1-7(11-16-8(2)17-18-11)19-10-5-3-4-9(6-10)12(13,14)15/h3-7H,1-2H3,(H,16,17,18)/t7-/m1/s1
InChIKeyCQIJHQBSEVWDFT-SSDOTTSWSA-N
MW271.24 g/mol
LogP3.27
Rot. Bonds3

About 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole

5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole (PubChem CID 95126547) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole
PubChem CID95126547
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole
SMILESCc1nc([C@@H](C)Oc2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C12H12F3N3O/c1-7(11-16-8(2)17-18-11)19-10-5-3-4-9(6-10)12(13,14)15/h3-7H,1-2H3,(H,16,17,18)/t7-/m1/s1
InChIKeyCQIJHQBSEVWDFT-SSDOTTSWSA-N
XLogP3.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole (CID 95126547) is 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole is Cc1nc([C@@H](C)Oc2cccc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole?
The InChIKey is CQIJHQBSEVWDFT-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-7(11-16-8(2)17-18-11)19-10-5-3-4-9(6-10)12(13,14)15/h3-7H,1-2H3,(H,16,17,18)/t7-/m1/s1.
What are the key properties of 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole?
5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole has a molecular weight of 271.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenoxy]ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 95126547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).