3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole

C18H16F3N3O — CID 175338321

IUPAC3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1ccc(Cc2nc(COCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)15-8-6-13(7-9-15)10-16-22-17(24-23-16)12-25-11-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,22,23,24)
InChIKeyXNFNKIJYAIQAGE-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.13
Rot. Bonds6

About 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole

3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole (PubChem CID 175338321) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
PubChem CID175338321
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1ccc(Cc2nc(COCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)15-8-6-13(7-9-15)10-16-22-17(24-23-16)12-25-11-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,22,23,24)
InChIKeyXNFNKIJYAIQAGE-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole (CID 175338321) is 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole is FC(F)(F)c1ccc(Cc2nc(COCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole?
The InChIKey is XNFNKIJYAIQAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)15-8-6-13(7-9-15)10-16-22-17(24-23-16)12-25-11-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,22,23,24).
What are the key properties of 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole?
3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole has a molecular weight of 347.34 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 175338321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).