2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide

C14H17IN4O2S — CID 32508355

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cccc(I)c2)n[nH]c1=O
InChIInChI=1S/C14H17IN4O2S/c1-2-3-7-19-13(21)17-18-14(19)22-9-12(20)16-11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,20)(H,17,21)
InChIKeySWIOXVWXLIAJKK-UHFFFAOYSA-N
MW432.29 g/mol
LogP2.71
Rot. Bonds7

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide (PubChem CID 32508355) has the molecular formula C14H17IN4O2S and a molecular weight of 432.29 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
PubChem CID32508355
Molecular FormulaC14H17IN4O2S
Molecular Weight432.29 g/mol
Exact Mass432.01
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cccc(I)c2)n[nH]c1=O
InChIInChI=1S/C14H17IN4O2S/c1-2-3-7-19-13(21)17-18-14(19)22-9-12(20)16-11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,20)(H,17,21)
InChIKeySWIOXVWXLIAJKK-UHFFFAOYSA-N
XLogP2.71
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 40689167
N-(3-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576774
N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576786
N-cyclopropyl-3-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42089123
N-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377328
N'-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9377363
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 18129053
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8574203
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2576757
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 8850242
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 63315681

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide (CID 32508355) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide is CCCCn1c(SCC(=O)Nc2cccc(I)c2)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide?
The InChIKey is SWIOXVWXLIAJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN4O2S/c1-2-3-7-19-13(21)17-18-14(19)22-9-12(20)16-11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,20)(H,17,21).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide has a molecular weight of 432.29 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 32508355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).