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

C22H23ClN4OS — CID 17262160

IUPAC2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESC=CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C22H23ClN4OS/c1-4-9-27-20(13-17-5-7-18(23)8-6-17)25-26-22(27)29-14-21(28)24-19-11-15(2)10-16(3)12-19/h4-8,10-12H,1,9,13-14H2,2-3H3,(H,24,28)
InChIKeyIWZUWNNBAFISTC-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.06
Rot. Bonds8

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

2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 17262160) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID17262160
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC Name2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESC=CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C22H23ClN4OS/c1-4-9-27-20(13-17-5-7-18(23)8-6-17)25-26-22(27)29-14-21(28)24-19-11-15(2)10-16(3)12-19/h4-8,10-12H,1,9,13-14H2,2-3H3,(H,24,28)
InChIKeyIWZUWNNBAFISTC-UHFFFAOYSA-N
XLogP5.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)acetamide
CID 126363515
N-(3,5-dimethylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040986
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 126363885
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40616254
2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 21378525
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 2213970
3,4-dichloro-N-[2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3685181
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302900
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126369130
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 126339679
N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3978072
N-(4-chlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378220

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 17262160) is 2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is C=CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is IWZUWNNBAFISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-4-9-27-20(13-17-5-7-18(23)8-6-17)25-26-22(27)29-14-21(28)24-19-11-15(2)10-16(3)12-19/h4-8,10-12H,1,9,13-14H2,2-3H3,(H,24,28).
What are the key properties of 2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 426.97 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 17262160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).