2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide

C19H20IN5OS — CID 5021712

IUPAC2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCC(Cc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccccc1
InChIInChI=1S/C19H20IN5OS/c1-13(14-5-3-2-4-6-14)11-17-23-24-19(25(17)21)27-12-18(26)22-16-9-7-15(20)8-10-16/h2-10,13H,11-12,21H2,1H3,(H,22,26)
InChIKeyRZZNGOKWZFIOIZ-UHFFFAOYSA-N
MW493.37 g/mol
LogP3.67
Rot. Bonds7

About 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide

2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 5021712) has the molecular formula C19H20IN5OS and a molecular weight of 493.37 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
PubChem CID5021712
Molecular FormulaC19H20IN5OS
Molecular Weight493.37 g/mol
Exact Mass493.04
IUPAC Name2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCC(Cc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccccc1
InChIInChI=1S/C19H20IN5OS/c1-13(14-5-3-2-4-6-14)11-17-23-24-19(25(17)21)27-12-18(26)22-16-9-7-15(20)8-10-16/h2-10,13H,11-12,21H2,1H3,(H,22,26)
InChIKeyRZZNGOKWZFIOIZ-UHFFFAOYSA-N
XLogP3.67
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177179
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7388073
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7388080
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126014411
N-(4-iodophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819087
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 39757476
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7743076
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxyphenyl)acetamide
CID 7746442
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 39757920
N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126150473
N-(4-iodophenyl)-2-phenylsulfanylacetamide
CID 2889258
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654357

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (CID 5021712) is 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is CC(Cc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccccc1.
What is the InChIKey of 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The InChIKey is RZZNGOKWZFIOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN5OS/c1-13(14-5-3-2-4-6-14)11-17-23-24-19(25(17)21)27-12-18(26)22-16-9-7-15(20)8-10-16/h2-10,13H,11-12,21H2,1H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 493.37 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 5021712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).