5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

C24H20F3N3O2 — CID 3701951

IUPAC5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H20F3N3O2/c1-17-28-29(15-19-8-5-9-20(14-19)24(25,26)27)23(31)30(17)21-10-12-22(13-11-21)32-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3
InChIKeyJVYOABIGPXAJTQ-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.99
Rot. Bonds6

About 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 3701951) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID3701951
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H20F3N3O2/c1-17-28-29(15-19-8-5-9-20(14-19)24(25,26)27)23(31)30(17)21-10-12-22(13-11-21)32-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3
InChIKeyJVYOABIGPXAJTQ-UHFFFAOYSA-N
XLogP4.99
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 3701951) is 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is Cc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is JVYOABIGPXAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-17-28-29(15-19-8-5-9-20(14-19)24(25,26)27)23(31)30(17)21-10-12-22(13-11-21)32-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3.
What are the key properties of 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 439.44 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 3701951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).