N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H17IN4O2S — CID 2576786

IUPACN-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(I)cc2C)n[nH]c1=O
InChIInChI=1S/C14H17IN4O2S/c1-3-6-19-13(21)17-18-14(19)22-8-12(20)16-11-5-4-10(15)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyGLBYDDABIRREKK-UHFFFAOYSA-N
MW432.29 g/mol
LogP2.63
Rot. Bonds6

About N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2576786) has the molecular formula C14H17IN4O2S and a molecular weight of 432.29 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2576786
Molecular FormulaC14H17IN4O2S
Molecular Weight432.29 g/mol
Exact Mass432.01
IUPAC NameN-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(I)cc2C)n[nH]c1=O
InChIInChI=1S/C14H17IN4O2S/c1-3-6-19-13(21)17-18-14(19)22-8-12(20)16-11-5-4-10(15)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyGLBYDDABIRREKK-UHFFFAOYSA-N
XLogP2.63
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.63
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

N-(2,5-dichlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524804
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 32508355
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5126472
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2576757
N-(4-methoxy-2-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008251
N-(3-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576774
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4885353
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55324809
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8611830
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8629987
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3290352
N-(4-iodo-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2347051

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2576786) is N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccc(I)cc2C)n[nH]c1=O.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GLBYDDABIRREKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN4O2S/c1-3-6-19-13(21)17-18-14(19)22-8-12(20)16-11-5-4-10(15)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 432.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2576786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).