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

C11H10IN5O2S — CID 39757476

IUPAC2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(I)cc2)nncc1=O
InChIInChI=1S/C11H10IN5O2S/c12-7-1-3-8(4-2-7)15-9(18)6-20-11-16-14-5-10(19)17(11)13/h1-5H,6,13H2,(H,15,18)
InChIKeyDECMAQJBKDCCDT-UHFFFAOYSA-N
MW403.21 g/mol
LogP0.69
Rot. Bonds4

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

2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 39757476) has the molecular formula C11H10IN5O2S and a molecular weight of 403.21 g/mol. Its IUPAC name is 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
PubChem CID39757476
Molecular FormulaC11H10IN5O2S
Molecular Weight403.21 g/mol
Exact Mass402.96
IUPAC Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(I)cc2)nncc1=O
InChIInChI=1S/C11H10IN5O2S/c12-7-1-3-8(4-2-7)15-9(18)6-20-11-16-14-5-10(19)17(11)13/h1-5H,6,13H2,(H,15,18)
InChIKeyDECMAQJBKDCCDT-UHFFFAOYSA-N
XLogP0.69
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 39757702
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7196736
ethyl 3-[[2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757521
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-(2-ethyl-6-methylphenyl)acetamide
CID 39757479
2-[[4-amino-5-(2-phenylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 5021712
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7196648
methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
N-(4-iodophenyl)-2-phenylsulfanylacetamide
CID 2889258
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 39757920
4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126176124
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide (CID 39757476) is 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide is Nn1c(SCC(=O)Nc2ccc(I)cc2)nncc1=O.
What is the InChIKey of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
The InChIKey is DECMAQJBKDCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN5O2S/c12-7-1-3-8(4-2-7)15-9(18)6-20-11-16-14-5-10(19)17(11)13/h1-5H,6,13H2,(H,15,18).
What are the key properties of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 403.21 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 39757476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).