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

C18H22N4OS — CID 78764879

IUPAC2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nncn1-c1ccc(C)cc1C
InChIInChI=1S/C18H22N4OS/c1-5-9-21(10-6-2)17(23)12-24-18-20-19-13-22(18)16-8-7-14(3)11-15(16)4/h5-8,11,13H,1-2,9-10,12H2,3-4H3
InChIKeyOUNRHNIKPXYGDH-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.18
Rot. Bonds8

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

2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide (PubChem CID 78764879) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
PubChem CID78764879
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nncn1-c1ccc(C)cc1C
InChIInChI=1S/C18H22N4OS/c1-5-9-21(10-6-2)17(23)12-24-18-20-19-13-22(18)16-8-7-14(3)11-15(16)4/h5-8,11,13H,1-2,9-10,12H2,3-4H3
InChIKeyOUNRHNIKPXYGDH-UHFFFAOYSA-N
XLogP3.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583448
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18128297
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 40583585
N-cycloheptyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51140768
N-(2,6-dichlorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583887
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 31652043
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40583457
2-[[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 18202466

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide (CID 78764879) is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)CSc1nncn1-c1ccc(C)cc1C.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is OUNRHNIKPXYGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-5-9-21(10-6-2)17(23)12-24-18-20-19-13-22(18)16-8-7-14(3)11-15(16)4/h5-8,11,13H,1-2,9-10,12H2,3-4H3.
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 342.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 78764879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).