4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C25H22F3N3O2 — CID 58243631

IUPAC4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2OCc2ccccc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C25H22F3N3O2/c1-25(2,33-22-19(27)13-17(26)14-20(22)28)24-30-29-23(31(24)3)18-11-7-8-12-21(18)32-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3
InChIKeyDHTIHCCBCILEOM-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.79
Rot. Bonds7

About 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243631) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243631
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2OCc2ccccc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C25H22F3N3O2/c1-25(2,33-22-19(27)13-17(26)14-20(22)28)24-30-29-23(31(24)3)18-11-7-8-12-21(18)32-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3
InChIKeyDHTIHCCBCILEOM-UHFFFAOYSA-N
XLogP5.79
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243950
3-(4-chloro-2-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243839
4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247155
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid
CID 58244023
3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 58243979
5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58244205
2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
CID 58243975
3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 146470334
1-fluoro-4-[2-[(4-methylphenyl)methoxy]phenyl]benzene
CID 123297454
1-fluoro-4-[(2-methoxyphenoxy)methyl]benzene
CID 957472
2-tert-butyl-1-(4-fluorophenyl)-4-phenylmethoxyindole
CID 168755173
3-fluoro-5-(2-phenylmethoxyphenyl)pyridin-2-amine
CID 175669945

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243631) is 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2ccccc2OCc2ccccc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is DHTIHCCBCILEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-25(2,33-22-19(27)13-17(26)14-20(22)28)24-30-29-23(31(24)3)18-11-7-8-12-21(18)32-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3.
What are the key properties of 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 453.46 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).