1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C15H13F3N4OS — CID 42888242

IUPAC1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C(F)(F)F)n1C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H13F3N4OS/c1-8(24-14-21-20-13(22(14)2)15(16,17)18)12(23)10-7-19-11-6-4-3-5-9(10)11/h3-8,19H,1-2H3
InChIKeyOHDQRMYYSZEFBM-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.68
Rot. Bonds4

About 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 42888242) has the molecular formula C15H13F3N4OS and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID42888242
Molecular FormulaC15H13F3N4OS
Molecular Weight354.36 g/mol
Exact Mass354.08
IUPAC Name1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C(F)(F)F)n1C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H13F3N4OS/c1-8(24-14-21-20-13(22(14)2)15(16,17)18)12(23)10-7-19-11-6-4-3-5-9(10)11/h3-8,19H,1-2H3
InChIKeyOHDQRMYYSZEFBM-UHFFFAOYSA-N
XLogP3.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7814867
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 40585837
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 111536944
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8723559
(2S)-2-(2-fluorophenyl)sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 7964667
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 42984131
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624016
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624014
1-(3,4-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17442090
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329676
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 42888242) is 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC(Sc1nnc(C(F)(F)F)n1C)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is OHDQRMYYSZEFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4OS/c1-8(24-14-21-20-13(22(14)2)15(16,17)18)12(23)10-7-19-11-6-4-3-5-9(10)11/h3-8,19H,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 354.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 42888242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).