3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C12H12F3N3O — CID 56718913

IUPAC3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOC(C)c1nncn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-8(19-2)11-17-16-7-18(11)10-5-3-4-9(6-10)12(13,14)15/h3-8H,1-2H3
InChIKeyCGSIOQLERNTLMO-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.99
Rot. Bonds3

About 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 56718913) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID56718913
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOC(C)c1nncn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-8(19-2)11-17-16-7-18(11)10-5-3-4-9(6-10)12(13,14)15/h3-8H,1-2H3
InChIKeyCGSIOQLERNTLMO-UHFFFAOYSA-N
XLogP2.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-phenyl-4H-1,2,4-triazol-3-yl)methanol
CID 15707894
(1S)-1-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanol
CID 50961665
4-{3-[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine
CID 56700466
3-{4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}propan-1-ol
CID 56711503
(4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methanol
CID 81665991
5-({4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-1H-tetrazole
CID 56704436
3-propyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 56709330
(2R*,6S*)-2,6-dimethyl-4-{2-[1-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine
CID 70766365
3-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylaniline
CID 72844206
(3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 97118109
1-(3-methylphenyl)-5-[[(3R)-oxan-3-yl]methyl]-1,2,4-triazole
CID 125524382
Methyl 1-(2-(trifluoromethyl)phenyl)-1H-1,2,4-triazole-3-carboxylate
CID 81671932

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 56718913) is 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is COC(C)c1nncn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is CGSIOQLERNTLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-8(19-2)11-17-16-7-18(11)10-5-3-4-9(6-10)12(13,14)15/h3-8H,1-2H3.
What are the key properties of 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 271.24 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 56718913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).