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

C16H13FIN5OS — CID 29338121

IUPAC2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H13FIN5OS/c17-11-6-4-10(5-7-11)15-21-22-16(23(15)19)25-9-14(24)20-13-3-1-2-12(18)8-13/h1-8H,9,19H2,(H,20,24)
InChIKeyQJKXZDKNAOFZSJ-UHFFFAOYSA-N
MW469.28 g/mol
LogP3.13
Rot. Bonds5

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

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide (PubChem CID 29338121) has the molecular formula C16H13FIN5OS and a molecular weight of 469.28 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
PubChem CID29338121
Molecular FormulaC16H13FIN5OS
Molecular Weight469.28 g/mol
Exact Mass468.99
IUPAC Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H13FIN5OS/c17-11-6-4-10(5-7-11)15-21-22-16(23(15)19)25-9-14(24)20-13-3-1-2-12(18)8-13/h1-8H,9,19H2,(H,20,24)
InChIKeyQJKXZDKNAOFZSJ-UHFFFAOYSA-N
XLogP3.13
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 53.13
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

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3692040
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29312086
N-(3-acetamidophenyl)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7397975
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 988935
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 7398160
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 78762944
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 55426635
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7388018
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2644676
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide
CID 39968505

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide (CID 29338121) is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide is Nn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
The InChIKey is QJKXZDKNAOFZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FIN5OS/c17-11-6-4-10(5-7-11)15-21-22-16(23(15)19)25-9-14(24)20-13-3-1-2-12(18)8-13/h1-8H,9,19H2,(H,20,24).
What are the key properties of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide has a molecular weight of 469.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 29338121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).