2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide

C23H27N5OS — CID 25354181

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C23H27N5OS/c1-2-28-21(16-18-10-4-3-5-11-18)25-26-23(28)30-17-22(29)24-19-12-6-7-13-20(19)27-14-8-9-15-27/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,24,29)
InChIKeyKWFNDBCURZMROZ-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.22
Rot. Bonds8

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 25354181) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
PubChem CID25354181
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C23H27N5OS/c1-2-28-21(16-18-10-4-3-5-11-18)25-26-23(28)30-17-22(29)24-19-12-6-7-13-20(19)27-14-8-9-15-27/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,24,29)
InChIKeyKWFNDBCURZMROZ-UHFFFAOYSA-N
XLogP4.22
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3167043
3-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chlorobenzoic acid
CID 3893885
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 126174334
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 16513843
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 7681766
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 17302824
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7681670
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 31225499
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 126174272
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126111051

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide (CID 25354181) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1N1CCCC1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is KWFNDBCURZMROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-2-28-21(16-18-10-4-3-5-11-18)25-26-23(28)30-17-22(29)24-19-12-6-7-13-20(19)27-14-8-9-15-27/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,24,29).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 421.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 25354181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).