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

C20H18N4OS — CID 1388784

IUPAC1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1c(C)n(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c2ccccc12
InChIInChI=1S/C20H18N4OS/c1-13-14(2)24(17-11-7-6-10-16(13)17)18(25)12-26-20-21-19(22-23-20)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyBEILVKIFTMZHDO-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.48
Rot. Bonds4

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

1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1388784) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1388784
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1c(C)n(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c2ccccc12
InChIInChI=1S/C20H18N4OS/c1-13-14(2)24(17-11-7-6-10-16(13)17)18(25)12-26-20-21-19(22-23-20)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyBEILVKIFTMZHDO-UHFFFAOYSA-N
XLogP4.48
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8582061
1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 772030
N-(2,5-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 959558
N-(2-methylsulfonylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8738830
1-(2,3-dihydroindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4542631
1-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8571035
N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8571128
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4786143
N,N-dimethyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8848712
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8848575

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1388784) is 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1c(C)n(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c2ccccc12.
What is the InChIKey of 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BEILVKIFTMZHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-14(2)24(17-11-7-6-10-16(13)17)18(25)12-26-20-21-19(22-23-20)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,21,22,23).
What are the key properties of 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 362.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1388784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).