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

C18H16FIN4OS — CID 1256002

IUPAC2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C18H16FIN4OS/c1-2-24-17(14-5-3-4-6-15(14)19)22-23-18(24)26-11-16(25)21-13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3,(H,21,25)
InChIKeyALROVVHSABXJIV-UHFFFAOYSA-N
MW482.32 g/mol
LogP4.44
Rot. Bonds6

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

2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 1256002) has the molecular formula C18H16FIN4OS and a molecular weight of 482.32 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
PubChem CID1256002
Molecular FormulaC18H16FIN4OS
Molecular Weight482.32 g/mol
Exact Mass482.01
IUPAC Name2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C18H16FIN4OS/c1-2-24-17(14-5-3-4-6-15(14)19)22-23-18(24)26-11-16(25)21-13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3,(H,21,25)
InChIKeyALROVVHSABXJIV-UHFFFAOYSA-N
XLogP4.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3352293
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 3164807
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 5041050
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495834
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4240453
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033
N-(4-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3977427
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4288406
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2039565

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (CID 1256002) is 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The InChIKey is ALROVVHSABXJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FIN4OS/c1-2-24-17(14-5-3-4-6-15(14)19)22-23-18(24)26-11-16(25)21-13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3,(H,21,25).
What are the key properties of 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 482.32 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 1256002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).