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

C22H23ClN4OS2 — CID 126363515

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESC=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H23ClN4OS2/c1-3-12-27-20(14-29-13-17-6-8-18(23)9-7-17)25-26-22(27)30-15-21(28)24-19-10-4-16(2)5-11-19/h3-11H,1,12-15H2,2H3,(H,24,28)
InChIKeyFHLOTGNLECFIGQ-UHFFFAOYSA-N
MW459.04 g/mol
LogP5.59
Rot. Bonds10

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

2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 126363515) has the molecular formula C22H23ClN4OS2 and a molecular weight of 459.04 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID126363515
Molecular FormulaC22H23ClN4OS2
Molecular Weight459.04 g/mol
Exact Mass458.10
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESC=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H23ClN4OS2/c1-3-12-27-20(14-29-13-17-6-8-18(23)9-7-17)25-26-22(27)30-15-21(28)24-19-10-4-16(2)5-11-19/h3-11H,1,12-15H2,2H3,(H,24,28)
InChIKeyFHLOTGNLECFIGQ-UHFFFAOYSA-N
XLogP5.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.04
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126369130
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-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
N-(4-chloro-2-methylphenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126364540
N-(4-ethoxyphenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369195
2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 126364357
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126366945
N-(4-chloro-2-methylphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126362843
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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126363506
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 126363885

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-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 126363515) is 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)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-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is FHLOTGNLECFIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS2/c1-3-12-27-20(14-29-13-17-6-8-18(23)9-7-17)25-26-22(27)30-15-21(28)24-19-10-4-16(2)5-11-19/h3-11H,1,12-15H2,2H3,(H,24,28).
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 459.04 g/mol, XLogP of 5.59, 10 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-methylphenyl)acetamide is sourced from PubChem (CID 126363515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).