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

C21H21N5O3S — CID 46574168

IUPAC2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C21H21N5O3S/c1-13(27)16-7-9-17(10-8-16)24-20(29)14(2)30-21-25-22-12-26(21)19-6-4-5-18(11-19)23-15(3)28/h4-12,14H,1-3H3,(H,23,28)(H,24,29)
InChIKeyPWUSXKHGUQDDMN-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.55
Rot. Bonds7

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

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide (PubChem CID 46574168) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
PubChem CID46574168
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C21H21N5O3S/c1-13(27)16-7-9-17(10-8-16)24-20(29)14(2)30-21-25-22-12-26(21)19-6-4-5-18(11-19)23-15(3)28/h4-12,14H,1-3H3,(H,23,28)(H,24,29)
InChIKeyPWUSXKHGUQDDMN-UHFFFAOYSA-N
XLogP3.55
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
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
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55569321
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51934612
(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
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
(2R)-N-(4-acetylphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7871639
(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902232
(2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7902224
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 46574453
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 46574296
(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide (CID 46574168) is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide is CC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)Nc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide?
The InChIKey is PWUSXKHGUQDDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-13(27)16-7-9-17(10-8-16)24-20(29)14(2)30-21-25-22-12-26(21)19-6-4-5-18(11-19)23-15(3)28/h4-12,14H,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide?
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide has a molecular weight of 423.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 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-(4-acetylphenyl)propanamide is sourced from PubChem (CID 46574168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).