2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide

C21H19Cl2IN4OS2 — CID 126365793

IUPAC2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESC=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C21H19Cl2IN4OS2/c1-2-9-28-19(12-30-11-14-3-4-15(22)10-18(14)23)26-27-21(28)31-13-20(29)25-17-7-5-16(24)6-8-17/h2-8,10H,1,9,11-13H2,(H,25,29)
InChIKeyNMZRYDKAWQPQRY-UHFFFAOYSA-N
MW605.35 g/mol
LogP6.54
Rot. Bonds10

About 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide

2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 126365793) has the molecular formula C21H19Cl2IN4OS2 and a molecular weight of 605.35 g/mol. Its IUPAC name is 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
PubChem CID126365793
Molecular FormulaC21H19Cl2IN4OS2
Molecular Weight605.35 g/mol
Exact Mass603.94
IUPAC Name2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESC=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C21H19Cl2IN4OS2/c1-2-9-28-19(12-30-11-14-3-4-15(22)10-18(14)23)26-27-21(28)31-13-20(29)25-17-7-5-16(24)6-8-17/h2-8,10H,1,9,11-13H2,(H,25,29)
InChIKeyNMZRYDKAWQPQRY-UHFFFAOYSA-N
XLogP6.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.35
LogP ≤ 56.54
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

4-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2205148
N-(4-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368518
N-(3-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363490
2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 126363483
propan-2-yl 3-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126367532
N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368418
N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366987
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126369130
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126363515
2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126365167
N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263635
3,4-dichloro-N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360096

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (CID 126365793) is 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The InChIKey is NMZRYDKAWQPQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2IN4OS2/c1-2-9-28-19(12-30-11-14-3-4-15(22)10-18(14)23)26-27-21(28)31-13-20(29)25-17-7-5-16(24)6-8-17/h2-8,10H,1,9,11-13H2,(H,25,29).
What are the key properties of 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 605.35 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126365793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).