2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C22H23N5OS — CID 21381010

IUPAC2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCn1cc(-c2nnc(SCC(=O)Nc3ccccc3C)n2C)c2ccccc21
InChIInChI=1S/C22H23N5OS/c1-4-27-13-17(16-10-6-8-12-19(16)27)21-24-25-22(26(21)3)29-14-20(28)23-18-11-7-5-9-15(18)2/h5-13H,4,14H2,1-3H3,(H,23,28)
InChIKeySCPXPESVRSLBLF-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.50
Rot. Bonds6

About 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 21381010) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID21381010
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCn1cc(-c2nnc(SCC(=O)Nc3ccccc3C)n2C)c2ccccc21
InChIInChI=1S/C22H23N5OS/c1-4-27-13-17(16-10-6-8-12-19(16)27)21-24-25-22(26(21)3)29-14-20(28)23-18-11-7-5-9-15(18)2/h5-13H,4,14H2,1-3H3,(H,23,28)
InChIKeySCPXPESVRSLBLF-UHFFFAOYSA-N
XLogP4.50
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 21380978
N-(2,5-dimethylphenyl)-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21380970
N-tert-butyl-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3159863
N-(3,5-dimethylphenyl)-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21380973
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
2-[[4-ethyl-5-(1-ethylindol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21381033
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 803006
N-(2-methylphenyl)-2-[[4-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303119
N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3646511
methyl 2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7815738

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 21381010) is 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is CCn1cc(-c2nnc(SCC(=O)Nc3ccccc3C)n2C)c2ccccc21.
What is the InChIKey of 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is SCPXPESVRSLBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-4-27-13-17(16-10-6-8-12-19(16)27)21-24-25-22(26(21)3)29-14-20(28)23-18-11-7-5-9-15(18)2/h5-13H,4,14H2,1-3H3,(H,23,28).
What are the key properties of 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 405.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 21381010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).