2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone

C21H20N4O2S — CID 135648805

IUPAC2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
SMILESCCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1ccccc1O
InChIInChI=1S/C21H20N4O2S/c1-3-25-20(15-9-5-7-11-18(15)26)22-23-21(25)28-13-19(27)16-12-24(2)17-10-6-4-8-14(16)17/h4-12,26H,3,13H2,1-2H3
InChIKeyKSBPOBAGPWBTSF-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.14
Rot. Bonds6

About 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone

2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone (PubChem CID 135648805) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
PubChem CID135648805
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
SMILESCCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1ccccc1O
InChIInChI=1S/C21H20N4O2S/c1-3-25-20(15-9-5-7-11-18(15)26)22-23-21(25)28-13-19(27)16-12-24(2)17-10-6-4-8-14(16)17/h4-12,26H,3,13H2,1-2H3
InChIKeyKSBPOBAGPWBTSF-UHFFFAOYSA-N
XLogP4.14
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone with MolForge

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Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 110656761
3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 112782394
2-(1-methylimidazol-2-yl)sulfanyl-1-(1-methylindol-3-yl)ethanone
CID 110656771
1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 160680866
N-ethyl-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 137058488
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4870603
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 137058650
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 5135109
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481
methyl 2-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 137058436
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 166225851
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058507

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone (CID 135648805) is 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone is CCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1ccccc1O.
What is the InChIKey of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone?
The InChIKey is KSBPOBAGPWBTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-3-25-20(15-9-5-7-11-18(15)26)22-23-21(25)28-13-19(27)16-12-24(2)17-10-6-4-8-14(16)17/h4-12,26H,3,13H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone?
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone has a molecular weight of 392.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 135648805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).