2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C26H20F3N5O2S — CID 4546995

IUPAC2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H20F3N5O2S/c1-36-19-6-4-5-18(13-19)34-24(21-14-30-22-8-3-2-7-20(21)22)32-33-25(34)37-15-23(35)31-17-11-9-16(10-12-17)26(27,28)29/h2-14,30H,15H2,1H3,(H,31,35)
InChIKeyRJGAXYCTBQGCPX-UHFFFAOYSA-N
MW523.54 g/mol
LogP6.17
Rot. Bonds7

About 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 4546995) has the molecular formula C26H20F3N5O2S and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID4546995
Molecular FormulaC26H20F3N5O2S
Molecular Weight523.54 g/mol
Exact Mass523.13
IUPAC Name2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H20F3N5O2S/c1-36-19-6-4-5-18(13-19)34-24(21-14-30-22-8-3-2-7-20(21)22)32-33-25(34)37-15-23(35)31-17-11-9-16(10-12-17)26(27,28)29/h2-14,30H,15H2,1H3,(H,31,35)
InChIKeyRJGAXYCTBQGCPX-UHFFFAOYSA-N
XLogP6.17
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4208797
2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3597795
2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3591681
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4608627
N-(3-chlorophenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4581160
N-(3-acetylphenyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710399
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 135710403
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 135724502
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4605482
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135710409
N-(4-fluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2977128
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135893334

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 4546995) is 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is COc1cccc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nnc2-c2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RJGAXYCTBQGCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2S/c1-36-19-6-4-5-18(13-19)34-24(21-14-30-22-8-3-2-7-20(21)22)32-33-25(34)37-15-23(35)31-17-11-9-16(10-12-17)26(27,28)29/h2-14,30H,15H2,1H3,(H,31,35).
What are the key properties of 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 523.54 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4546995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).