5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

C18H16F3N3O — CID 50981744

IUPAC5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
SMILESFC(F)(F)C(OCc1n[nH]c(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)17(14-9-5-2-6-10-14)25-12-16-22-15(23-24-16)11-13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,22,23,24)
InChIKeyDMNKYBTYGPXAQH-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.22
Rot. Bonds6

About 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole (PubChem CID 50981744) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
PubChem CID50981744
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
SMILESFC(F)(F)C(OCc1n[nH]c(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)17(14-9-5-2-6-10-14)25-12-16-22-15(23-24-16)11-13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,22,23,24)
InChIKeyDMNKYBTYGPXAQH-UHFFFAOYSA-N
XLogP4.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
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CID 74244371
3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
CID 50976757
(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(2-phenylmethoxyethyl)piperidine
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5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole
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(2S)-2-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine
CID 70183240
ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 126504856
tert-butyl-[1-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 168206347
3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 175338321
8-Phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole (CID 50981744) is 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole is FC(F)(F)C(OCc1n[nH]c(Cc2ccccc2)n1)c1ccccc1.
What is the InChIKey of 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole?
The InChIKey is DMNKYBTYGPXAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)17(14-9-5-2-6-10-14)25-12-16-22-15(23-24-16)11-13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,22,23,24).
What are the key properties of 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole?
5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole has a molecular weight of 347.34 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 50981744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).