2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

C22H25IN4OS2 — CID 2201063

IUPAC2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cc(I)ccc1NC(=O)CSc1nnc(CSCc2ccccc2)n1C
InChIInChI=1S/C22H25IN4OS2/c1-15(2)18-11-17(23)9-10-19(18)24-21(28)14-30-22-26-25-20(27(22)3)13-29-12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyDYNMZVFPWNENRZ-UHFFFAOYSA-N
MW552.51 g/mol
LogP5.71
Rot. Bonds9

About 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide (PubChem CID 2201063) has the molecular formula C22H25IN4OS2 and a molecular weight of 552.51 g/mol. Its IUPAC name is 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
PubChem CID2201063
Molecular FormulaC22H25IN4OS2
Molecular Weight552.51 g/mol
Exact Mass552.05
IUPAC Name2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cc(I)ccc1NC(=O)CSc1nnc(CSCc2ccccc2)n1C
InChIInChI=1S/C22H25IN4OS2/c1-15(2)18-11-17(23)9-10-19(18)24-21(28)14-30-22-26-25-20(27(22)3)13-29-12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyDYNMZVFPWNENRZ-UHFFFAOYSA-N
XLogP5.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.71
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-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 2233377
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126368485
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126066754
N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 1314652
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126014411
2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126368424
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1287791
N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1248462
2,4-dichloro-N-[[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360588
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 126367461
N-(4-bromo-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363536
2-(2-acetamidophenyl)sulfanyl-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 1211083

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide (CID 2201063) is 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is CC(C)c1cc(I)ccc1NC(=O)CSc1nnc(CSCc2ccccc2)n1C.
What is the InChIKey of 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
The InChIKey is DYNMZVFPWNENRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN4OS2/c1-15(2)18-11-17(23)9-10-19(18)24-21(28)14-30-22-26-25-20(27(22)3)13-29-12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide has a molecular weight of 552.51 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2201063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).