1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H22N4OS — CID 46787950

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C21H22N4OS/c1-14-8-4-6-10-18(14)25-16(3)22-23-21(25)27-13-20(26)24-15(2)12-17-9-5-7-11-19(17)24/h4-11,15H,12-13H2,1-3H3
InChIKeySYUWGSRYTOTINM-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.95
Rot. Bonds4

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 46787950) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID46787950
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C21H22N4OS/c1-14-8-4-6-10-18(14)25-16(3)22-23-21(25)27-13-20(26)24-15(2)12-17-9-5-7-11-19(17)24/h4-11,15H,12-13H2,1-3H3
InChIKeySYUWGSRYTOTINM-UHFFFAOYSA-N
XLogP3.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 43008117
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78502439
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7558396
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 855242
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4024619
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42123563

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 46787950) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccccc1-n1c(C)nnc1SCC(=O)N1c2ccccc2CC1C.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SYUWGSRYTOTINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-8-4-6-10-18(14)25-16(3)22-23-21(25)27-13-20(26)24-15(2)12-17-9-5-7-11-19(17)24/h4-11,15H,12-13H2,1-3H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 378.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 46787950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).