N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide

C21H28N4O2S — CID 55578499

IUPACN-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C21H28N4O2S/c1-15(26)17-9-4-5-10-18(17)22-20(27)11-6-14-28-21-23-19(24-25-21)13-12-16-7-2-3-8-16/h4-5,9-10,16H,2-3,6-8,11-14H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyKCTRDQVKTLAVTE-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.64
Rot. Bonds10

About N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 55578499) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID55578499
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C21H28N4O2S/c1-15(26)17-9-4-5-10-18(17)22-20(27)11-6-14-28-21-23-19(24-25-21)13-12-16-7-2-3-8-16/h4-5,9-10,16H,2-3,6-8,11-14H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyKCTRDQVKTLAVTE-UHFFFAOYSA-N
XLogP4.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 24651919
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 42410807
N-(2-benzylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410952
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24602455
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
2-[[2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16604639
N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46695557
N-(2-acetamidophenyl)-3-cyclopentylpropanamide
CID 976246
N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410883
5-(2-cyclopentylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 24649273
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 36830061

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 55578499) is N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide is CC(=O)c1ccccc1NC(=O)CCCSc1n[nH]c(CCC2CCCC2)n1.
What is the InChIKey of N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is KCTRDQVKTLAVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15(26)17-9-4-5-10-18(17)22-20(27)11-6-14-28-21-23-19(24-25-21)13-12-16-7-2-3-8-16/h4-5,9-10,16H,2-3,6-8,11-14H2,1H3,(H,22,27)(H,23,24,25).
What are the key properties of N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 400.55 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 55578499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).