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

C19H18FIN4OS2 — CID 126367461

IUPAC2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C19H18FIN4OS2/c1-25-17(11-27-10-13-2-4-14(20)5-3-13)23-24-19(25)28-12-18(26)22-16-8-6-15(21)7-9-16/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeyRMIGGLYQVGMDOO-UHFFFAOYSA-N
MW528.42 g/mol
LogP4.72
Rot. Bonds8

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

2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 126367461) has the molecular formula C19H18FIN4OS2 and a molecular weight of 528.42 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
PubChem CID126367461
Molecular FormulaC19H18FIN4OS2
Molecular Weight528.42 g/mol
Exact Mass528.00
IUPAC Name2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C19H18FIN4OS2/c1-25-17(11-27-10-13-2-4-14(20)5-3-13)23-24-19(25)28-12-18(26)22-16-8-6-15(21)7-9-16/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeyRMIGGLYQVGMDOO-UHFFFAOYSA-N
XLogP4.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126363530
N-(3-chloro-4-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365147
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369217
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365124
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1140148
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019726
N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368418
N-(4-ethylphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633540
N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177179
N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366987
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 2201063
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365735

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (CID 126367461) is 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The InChIKey is RMIGGLYQVGMDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FIN4OS2/c1-25-17(11-27-10-13-2-4-14(20)5-3-13)23-24-19(25)28-12-18(26)22-16-8-6-15(21)7-9-16/h2-9H,10-12H2,1H3,(H,22,26).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 528.42 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126367461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).