1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one

C26H22F3N3O3 — CID 147534237

IUPAC1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
SMILESCOc1cccc(CC(=O)CCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
InChIInChI=1S/C26H22F3N3O3/c1-34-24-4-2-3-19(16-24)15-22(33)12-7-18-5-8-20(9-6-18)25-30-17-32(31-25)21-10-13-23(14-11-21)35-26(27,28)29/h2-6,8-11,13-14,16-17H,7,12,15H2,1H3
InChIKeyFNQPRHNMMFYPFI-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.59
Rot. Bonds9

About 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one

1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one (PubChem CID 147534237) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
PubChem CID147534237
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
SMILESCOc1cccc(CC(=O)CCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
InChIInChI=1S/C26H22F3N3O3/c1-34-24-4-2-3-19(16-24)15-22(33)12-7-18-5-8-20(9-6-18)25-30-17-32(31-25)21-10-13-23(14-11-21)35-26(27,28)29/h2-6,8-11,13-14,16-17H,7,12,15H2,1H3
InChIKeyFNQPRHNMMFYPFI-UHFFFAOYSA-N
XLogP5.59
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
CID 149399658
1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
CID 147261852
1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
CID 152999874
1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
CID 148736282
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one
CID 158427589
(3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
CID 159392465
6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one
CID 158789934
(4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 159226599
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
CID 90405182
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one (CID 147534237) is 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one is COc1cccc(CC(=O)CCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one?
The InChIKey is FNQPRHNMMFYPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-34-24-4-2-3-19(16-24)15-22(33)12-7-18-5-8-20(9-6-18)25-30-17-32(31-25)21-10-13-23(14-11-21)35-26(27,28)29/h2-6,8-11,13-14,16-17H,7,12,15H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one?
1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one has a molecular weight of 481.47 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one is sourced from PubChem (CID 147534237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).