1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H20N4O2S — CID 8634813

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1OCc1nc(SCC(=O)c2c(C)[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C21H20N4O2S/c1-13-7-3-6-10-18(13)27-11-19-23-21(25-24-19)28-12-17(26)20-14(2)22-16-9-5-4-8-15(16)20/h3-10,22H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyZUFPJLRQZIWWKC-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.46
Rot. Bonds7

About 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 8634813) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID8634813
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1OCc1nc(SCC(=O)c2c(C)[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C21H20N4O2S/c1-13-7-3-6-10-18(13)27-11-19-23-21(25-24-19)28-12-17(26)20-14(2)22-16-9-5-4-8-15(16)20/h3-10,22H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyZUFPJLRQZIWWKC-UHFFFAOYSA-N
XLogP4.46
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634955
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CID 8634809
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8634891
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8634972
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8634798
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8893357
N-(2-cyanoethyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634792
N-(3-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634928
N-(3-acetylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2549427
N-(3-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803483
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 18205657
2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 8634813) is 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccccc1OCc1nc(SCC(=O)c2c(C)[nH]c3ccccc23)n[nH]1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZUFPJLRQZIWWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-7-3-6-10-18(13)27-11-19-23-21(25-24-19)28-12-17(26)20-14(2)22-16-9-5-4-8-15(16)20/h3-10,22H,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 392.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 8634813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).