1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H18F3N5OS — CID 2080567

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)N1CCc2ccccc21
InChIInChI=1S/C24H18F3N5OS/c25-24(26,27)18-7-3-8-19(13-18)32-22(17-6-4-11-28-14-17)29-30-23(32)34-15-21(33)31-12-10-16-5-1-2-9-20(16)31/h1-9,11,13-14H,10,12,15H2
InChIKeyXVPPSEANKQVRGH-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.03
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2080567) has the molecular formula C24H18F3N5OS and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2080567
Molecular FormulaC24H18F3N5OS
Molecular Weight481.50 g/mol
Exact Mass481.12
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)N1CCc2ccccc21
InChIInChI=1S/C24H18F3N5OS/c25-24(26,27)18-7-3-8-19(13-18)32-22(17-6-4-11-28-14-17)29-30-23(32)34-15-21(33)31-12-10-16-5-1-2-9-20(16)31/h1-9,11,13-14H,10,12,15H2
InChIKeyXVPPSEANKQVRGH-UHFFFAOYSA-N
XLogP5.03
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25361589
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2376349
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910758
2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2609410
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911203
N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4272282
N-(2-methoxyethyl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2609383
3-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 24718535
1-(2,3-dihydroindol-1-yl)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2081247
1-(5-tert-butyl-2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 90366837
4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912081
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 25341333

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2080567) is 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XVPPSEANKQVRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5OS/c25-24(26,27)18-7-3-8-19(13-18)32-22(17-6-4-11-28-14-17)29-30-23(32)34-15-21(33)31-12-10-16-5-1-2-9-20(16)31/h1-9,11,13-14H,10,12,15H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 481.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2080567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).