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

C23H26N4OS — CID 40604056

IUPAC2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESC=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C23H26N4OS/c1-4-14-27-21(15-18-10-6-5-7-11-18)25-26-23(27)29-16-22(28)24-20-13-9-8-12-19(20)17(2)3/h4-13,17H,1,14-16H2,2-3H3,(H,24,28)
InChIKeyBBVYLVMYALCBEF-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.91
Rot. Bonds9

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

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 40604056) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID40604056
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESC=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C23H26N4OS/c1-4-14-27-21(15-18-10-6-5-7-11-18)25-26-23(27)29-16-22(28)24-20-13-9-8-12-19(20)17(2)3/h4-13,17H,1,14-16H2,2-3H3,(H,24,28)
InChIKeyBBVYLVMYALCBEF-UHFFFAOYSA-N
XLogP4.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.91
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

N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2031387
N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 3923698
2-chloro-N-[[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360381
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 2213970
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40616254
4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 66521876
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126170671
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
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 6459926
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 21378459
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365987
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43870315

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (CID 40604056) is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is BBVYLVMYALCBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-4-14-27-21(15-18-10-6-5-7-11-18)25-26-23(27)29-16-22(28)24-20-13-9-8-12-19(20)17(2)3/h4-13,17H,1,14-16H2,2-3H3,(H,24,28).
What are the key properties of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 406.56 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 40604056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).