2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide

C26H20F3N5O2S — CID 167504747

IUPAC2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide
SMILESO=C(Cc1c(Oc2cccc(-c3n[nH]c(Cc4ccccc4)n3)c2)ccc2[nH]ccc12)NSC(F)(F)F
InChIInChI=1S/C26H20F3N5O2S/c27-26(28,29)37-34-24(35)15-20-19-11-12-30-21(19)9-10-22(20)36-18-8-4-7-17(14-18)25-31-23(32-33-25)13-16-5-2-1-3-6-16/h1-12,14,30H,13,15H2,(H,34,35)(H,31,32,33)
InChIKeyZJQUNFYUUOQNDT-UHFFFAOYSA-N
MW523.54 g/mol
LogP6.16
Rot. Bonds8

About 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide

2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide (PubChem CID 167504747) has the molecular formula C26H20F3N5O2S and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide.

Molecular Properties

Compound Name2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide
PubChem CID167504747
Molecular FormulaC26H20F3N5O2S
Molecular Weight523.54 g/mol
Exact Mass523.13
IUPAC Name2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide
SMILESO=C(Cc1c(Oc2cccc(-c3n[nH]c(Cc4ccccc4)n3)c2)ccc2[nH]ccc12)NSC(F)(F)F
InChIInChI=1S/C26H20F3N5O2S/c27-26(28,29)37-34-24(35)15-20-19-11-12-30-21(19)9-10-22(20)36-18-8-4-7-17(14-18)25-31-23(32-33-25)13-16-5-2-1-3-6-16/h1-12,14,30H,13,15H2,(H,34,35)(H,31,32,33)
InChIKeyZJQUNFYUUOQNDT-UHFFFAOYSA-N
XLogP6.16
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid
CID 167504521
5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-pyrrolo[3,2-b]pyridine
CID 167504578
2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid
CID 167505801
7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid
CID 167505454
methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate
CID 167504668
2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid
CID 167505142
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate
CID 167504558
3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid
CID 167504997
methyl 3-[(4-methyl-1H-indol-5-yl)oxy]benzoate
CID 167505464
methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate
CID 167505478
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide?
The IUPAC name of 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide (CID 167504747) is 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide.
What is the SMILES notation for 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide?
The canonical SMILES for 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide is O=C(Cc1c(Oc2cccc(-c3n[nH]c(Cc4ccccc4)n3)c2)ccc2[nH]ccc12)NSC(F)(F)F.
What is the InChIKey of 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide?
The InChIKey is ZJQUNFYUUOQNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2S/c27-26(28,29)37-34-24(35)15-20-19-11-12-30-21(19)9-10-22(20)36-18-8-4-7-17(14-18)25-31-23(32-33-25)13-16-5-2-1-3-6-16/h1-12,14,30H,13,15H2,(H,34,35)(H,31,32,33).
What are the key properties of 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide?
2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide has a molecular weight of 523.54 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide is sourced from PubChem (CID 167504747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).