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

C23H27N5OS — CID 55652148

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCC2CCN(c3ccccc3)C2)n1Cc1ccccc1
InChIInChI=1S/C23H27N5OS/c1-18-25-26-23(28(18)16-19-8-4-2-5-9-19)30-17-22(29)24-14-20-12-13-27(15-20)21-10-6-3-7-11-21/h2-11,20H,12-17H2,1H3,(H,24,29)
InChIKeyRWEWYWHFAALYBF-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.37
Rot. Bonds8

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (PubChem CID 55652148) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
PubChem CID55652148
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCC2CCN(c3ccccc3)C2)n1Cc1ccccc1
InChIInChI=1S/C23H27N5OS/c1-18-25-26-23(28(18)16-19-8-4-2-5-9-19)30-17-22(29)24-14-20-12-13-27(15-20)21-10-6-3-7-11-21/h2-11,20H,12-17H2,1H3,(H,24,29)
InChIKeyRWEWYWHFAALYBF-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-hydroxyphenyl)sulfanyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 97220298
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 35961760
2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55621850
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 4826524
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2530432
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 7988889
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 34391324
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 125155135
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 32578079
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112800573
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (CID 55652148) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is Cc1nnc(SCC(=O)NCC2CCN(c3ccccc3)C2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The InChIKey is RWEWYWHFAALYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-18-25-26-23(28(18)16-19-8-4-2-5-9-19)30-17-22(29)24-14-20-12-13-27(15-20)21-10-6-3-7-11-21/h2-11,20H,12-17H2,1H3,(H,24,29).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide has a molecular weight of 421.57 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 55652148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).