2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide

C21H22N6O3S — CID 46574256

IUPAC2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H22N6O3S/c1-14(19(29)25-20(30)22-12-16-7-4-3-5-8-16)31-21-26-23-13-27(21)18-10-6-9-17(11-18)24-15(2)28/h3-11,13-14H,12H2,1-2H3,(H,24,28)(H2,22,25,29,30)
InChIKeyXPWHXEXKYOMKST-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.73
Rot. Bonds7

About 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide (PubChem CID 46574256) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
PubChem CID46574256
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H22N6O3S/c1-14(19(29)25-20(30)22-12-16-7-4-3-5-8-16)31-21-26-23-13-27(21)18-10-6-9-17(11-18)24-15(2)28/h3-11,13-14H,12H2,1-2H3,(H,24,28)(H2,22,25,29,30)
InChIKeyXPWHXEXKYOMKST-UHFFFAOYSA-N
XLogP2.73
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25348902
N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424119
N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236143
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55569321
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
CID 46574168
(2S)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 25345802
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55567914
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51934612
(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957979
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18091837
N-(benzylcarbamoyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanamide
CID 55423602
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 46574296

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide (CID 46574256) is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide is CC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)NC(=O)NCc2ccccc2)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
The InChIKey is XPWHXEXKYOMKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-14(19(29)25-20(30)22-12-16-7-4-3-5-8-16)31-21-26-23-13-27(21)18-10-6-9-17(11-18)24-15(2)28/h3-11,13-14H,12H2,1-2H3,(H,24,28)(H2,22,25,29,30).
What are the key properties of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide has a molecular weight of 438.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide is sourced from PubChem (CID 46574256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).