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

C20H20N4OS — CID 3463982

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C20H20N4OS/c1-14-12-16-10-6-7-11-17(16)24(14)18(25)13-26-20-22-21-19(23(20)2)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyRXHWHFAMQOZSHJ-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.55
Rot. Bonds4

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

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3463982) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3463982
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C20H20N4OS/c1-14-12-16-10-6-7-11-17(16)24(14)18(25)13-26-20-22-21-19(23(20)2)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyRXHWHFAMQOZSHJ-UHFFFAOYSA-N
XLogP3.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78502439
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 51686859
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1174634
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3173784
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3181995
2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7043647
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46787950
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7558396
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7471925
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 34217592

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3463982) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)n1C.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RXHWHFAMQOZSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-14-12-16-10-6-7-11-17(16)24(14)18(25)13-26-20-22-21-19(23(20)2)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 364.47 g/mol, XLogP of 3.55, 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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3463982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).