2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone

C28H23F3N4O3S — CID 2418783

IUPAC2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H23F3N4O3S/c1-17-26(22-8-3-4-9-23(22)32-17)24(36)16-39-27-34-33-25(15-38-21-12-10-20(37-2)11-13-21)35(27)19-7-5-6-18(14-19)28(29,30)31/h3-14,32H,15-16H2,1-2H3
InChIKeyBAMVYTWXYLMQPS-UHFFFAOYSA-N
MW552.58 g/mol
LogP6.64
Rot. Bonds9

About 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone

2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 2418783) has the molecular formula C28H23F3N4O3S and a molecular weight of 552.58 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID2418783
Molecular FormulaC28H23F3N4O3S
Molecular Weight552.58 g/mol
Exact Mass552.14
IUPAC Name2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H23F3N4O3S/c1-17-26(22-8-3-4-9-23(22)32-17)24(36)16-39-27-34-33-25(15-38-21-12-10-20(37-2)11-13-21)35(27)19-7-5-6-18(14-19)28(29,30)31/h3-14,32H,15-16H2,1-2H3
InChIKeyBAMVYTWXYLMQPS-UHFFFAOYSA-N
XLogP6.64
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16504342
N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24573200
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3938343
1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4307031
3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 42966777
1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618516
2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1432488
2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3181104
methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate
CID 136811680
4-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 651579
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 2475840
1-(1-adamantyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3639977

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (CID 2418783) is 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is COc1ccc(OCc2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is BAMVYTWXYLMQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3S/c1-17-26(22-8-3-4-9-23(22)32-17)24(36)16-39-27-34-33-25(15-38-21-12-10-20(37-2)11-13-21)35(27)19-7-5-6-18(14-19)28(29,30)31/h3-14,32H,15-16H2,1-2H3.
What are the key properties of 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 552.58 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 2418783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).