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

C23H25N5O2S — CID 2203116

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)N1CCc2ccccc21
InChIInChI=1S/C23H25N5O2S/c29-22(27-11-10-18-6-4-5-9-20(18)27)17-31-23-25-24-21(16-26-12-14-30-15-13-26)28(23)19-7-2-1-3-8-19/h1-9H,10-17H2
InChIKeySTLCFGOHXFHUPI-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.78
Rot. Bonds6

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

1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2203116) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2203116
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)N1CCc2ccccc21
InChIInChI=1S/C23H25N5O2S/c29-22(27-11-10-18-6-4-5-9-20(18)27)17-31-23-25-24-21(16-26-12-14-30-15-13-26)28(23)19-7-2-1-3-8-19/h1-9H,10-17H2
InChIKeySTLCFGOHXFHUPI-UHFFFAOYSA-N
XLogP2.78
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
N-(4-Isopropyl-phenyl)-2-(4-methyl-5-morpholin-4-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2972182
2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-indol-1-yl)ethanone
CID 6457634
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 2202493
2-[5-Benzyl-4-(3-chloro-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 645334
2-{4-Benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 654657
2-(4-Morpholinyl)-2-oxoethyl [1,2,4]triazolo[4,3-a]quinolin-1-yl sulfide
CID 852226
4-({[5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 1005643
2-[[5-Benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1005871
1-{[(4-ethyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-phenylpiperazine
CID 1022008
N-(4-methylphenyl)-2-{[5-(4-morpholinylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1211201
N-benzyl-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1313776

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2203116) is 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is STLCFGOHXFHUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c29-22(27-11-10-18-6-4-5-9-20(18)27)17-31-23-25-24-21(16-26-12-14-30-15-13-26)28(23)19-7-2-1-3-8-19/h1-9H,10-17H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 435.55 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2203116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).