1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole

C15H16F3N3O2 — CID 15008586

IUPAC1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
SMILESCC1OC(Cn2cncn2)(c2ccc(OC(F)(F)F)cc2)C1C
InChIInChI=1S/C15H16F3N3O2/c1-10-11(2)22-14(10,7-21-9-19-8-20-21)12-3-5-13(6-4-12)23-15(16,17)18/h3-6,8-11H,7H2,1-2H3
InChIKeyFKBHNLXORFRDHX-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.13
Rot. Bonds4

About 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole

1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole (PubChem CID 15008586) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
PubChem CID15008586
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
SMILESCC1OC(Cn2cncn2)(c2ccc(OC(F)(F)F)cc2)C1C
InChIInChI=1S/C15H16F3N3O2/c1-10-11(2)22-14(10,7-21-9-19-8-20-21)12-3-5-13(6-4-12)23-15(16,17)18/h3-6,8-11H,7H2,1-2H3
InChIKeyFKBHNLXORFRDHX-UHFFFAOYSA-N
XLogP3.13
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R,3S,4R)-2-(2,6-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57078242
1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57226351
1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 86757717
1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 21148987
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 23729127
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole
CID 15008607
1-[(4-methyl-2-naphthalen-2-yl-1,3-dioxolan-2-yl)methyl]-1,2,4-triazole
CID 11460634
3-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 51078073
N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 47040841

Frequently Asked Questions

What is the IUPAC name of 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole (CID 15008586) is 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole is CC1OC(Cn2cncn2)(c2ccc(OC(F)(F)F)cc2)C1C.
What is the InChIKey of 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is FKBHNLXORFRDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-10-11(2)22-14(10,7-21-9-19-8-20-21)12-3-5-13(6-4-12)23-15(16,17)18/h3-6,8-11H,7H2,1-2H3.
What are the key properties of 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole?
1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 327.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 15008586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).