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

C27H26N4O2S — CID 51492550

IUPACN-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H26N4O2S/c1-20(32)23-15-8-9-16-24(23)28-26(33)17-10-18-34-27-30-29-25(19-21-11-4-2-5-12-21)31(27)22-13-6-3-7-14-22/h2-9,11-16H,10,17-19H2,1H3,(H,28,33)
InChIKeyVLYZLFCBTGIQQV-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.57
Rot. Bonds10

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

N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 51492550) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID51492550
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC NameN-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H26N4O2S/c1-20(32)23-15-8-9-16-24(23)28-26(33)17-10-18-34-27-30-29-25(19-21-11-4-2-5-12-21)31(27)22-13-6-3-7-14-22/h2-9,11-16H,10,17-19H2,1H3,(H,28,33)
InChIKeyVLYZLFCBTGIQQV-UHFFFAOYSA-N
XLogP5.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
2-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide
CID 42411741
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate
CID 42741916
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55420195
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide
CID 5040841
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide
CID 42730810
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 42741923
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 51492550) is N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CC(=O)c1ccccc1NC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is VLYZLFCBTGIQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-20(32)23-15-8-9-16-24(23)28-26(33)17-10-18-34-27-30-29-25(19-21-11-4-2-5-12-21)31(27)22-13-6-3-7-14-22/h2-9,11-16H,10,17-19H2,1H3,(H,28,33).
What are the key properties of N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 470.60 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 51492550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).