2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

C24H26ClIN4OS2 — CID 126368485

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
SMILESC=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C
InChIInChI=1S/C24H26ClIN4OS2/c1-4-11-30-22(14-32-13-17-5-7-18(25)8-6-17)28-29-24(30)33-15-23(31)27-21-10-9-19(26)12-20(21)16(2)3/h4-10,12,16H,1,11,13-15H2,2-3H3,(H,27,31)
InChIKeyVHPRKCAQCOJETJ-UHFFFAOYSA-N
MW612.99 g/mol
LogP7.01
Rot. Bonds11

About 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide (PubChem CID 126368485) has the molecular formula C24H26ClIN4OS2 and a molecular weight of 612.99 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
PubChem CID126368485
Molecular FormulaC24H26ClIN4OS2
Molecular Weight612.99 g/mol
Exact Mass612.03
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
SMILESC=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C
InChIInChI=1S/C24H26ClIN4OS2/c1-4-11-30-22(14-32-13-17-5-7-18(25)8-6-17)28-29-24(30)33-15-23(31)27-21-10-9-19(26)12-20(21)16(2)3/h4-10,12,16H,1,11,13-15H2,2-3H3,(H,27,31)
InChIKeyVHPRKCAQCOJETJ-UHFFFAOYSA-N
XLogP7.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.99
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-(4-chloro-2-methylphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126362843
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126364589
2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 126363969
N-(4-iodo-2-propan-2-ylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2212544
N-(4-chloro-2-methylphenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126364540
2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 2233377
4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126355124
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 126365757
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 126363464
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 2201063
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126369130

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
The IUPAC name of 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) is 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
The InChIKey is VHPRKCAQCOJETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClIN4OS2/c1-4-11-30-22(14-32-13-17-5-7-18(25)8-6-17)28-29-24(30)33-15-23(31)27-21-10-9-19(26)12-20(21)16(2)3/h4-10,12,16H,1,11,13-15H2,2-3H3,(H,27,31).
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide has a molecular weight of 612.99 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126368485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).