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

C13H15N5OS — CID 8010779

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C13H15N5OS/c1-8-6-9-4-2-3-5-10(9)18(8)11(19)7-20-13-15-12(14)16-17-13/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)/t8-/m0/s1
InChIKeyUFEWMPMFWMKPKT-QMMMGPOBSA-N
MW289.36 g/mol
LogP1.46
Rot. Bonds3

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 8010779) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID8010779
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C13H15N5OS/c1-8-6-9-4-2-3-5-10(9)18(8)11(19)7-20-13-15-12(14)16-17-13/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)/t8-/m0/s1
InChIKeyUFEWMPMFWMKPKT-QMMMGPOBSA-N
XLogP1.46
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78539339
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 42890172
1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41103939
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493337
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2028772
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 43249830
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493339
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42123563
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7558396

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 8010779) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is C[C@H]1Cc2ccccc2N1C(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is UFEWMPMFWMKPKT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-8-6-9-4-2-3-5-10(9)18(8)11(19)7-20-13-15-12(14)16-17-13/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)/t8-/m0/s1.
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 289.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 8010779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).