2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C27H27FN4OS — CID 2465344

IUPAC2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H27FN4OS/c1-27(2,3)21-11-9-20(10-12-21)25-30-31-26(32(25)17-19-7-5-4-6-8-19)34-18-24(33)29-23-15-13-22(28)14-16-23/h4-16H,17-18H2,1-3H3,(H,29,33)
InChIKeyQIIXVHZDZKEEKV-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.16
Rot. Bonds7

About 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 2465344) has the molecular formula C27H27FN4OS and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID2465344
Molecular FormulaC27H27FN4OS
Molecular Weight474.61 g/mol
Exact Mass474.19
IUPAC Name2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H27FN4OS/c1-27(2,3)21-11-9-20(10-12-21)25-30-31-26(32(25)17-19-7-5-4-6-8-19)34-18-24(33)29-23-15-13-22(28)14-16-23/h4-16H,17-18H2,1-3H3,(H,29,33)
InChIKeyQIIXVHZDZKEEKV-UHFFFAOYSA-N
XLogP6.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2375230
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 27328758
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168253
4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
CID 3965508
2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005852
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3542969
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 35985731
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 29198713
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006451
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2578150
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 2465344) is 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is QIIXVHZDZKEEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4OS/c1-27(2,3)21-11-9-20(10-12-21)25-30-31-26(32(25)17-19-7-5-4-6-8-19)34-18-24(33)29-23-15-13-22(28)14-16-23/h4-16H,17-18H2,1-3H3,(H,29,33).
What are the key properties of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 474.61 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2465344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).