2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide

C21H23FN4O — CID 118962041

IUPAC2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H23FN4O/c1-21(2,3)17-8-4-15(5-9-17)12-20(27)24-19-13-23-26(25-19)14-16-6-10-18(22)11-7-16/h4-11,13H,12,14H2,1-3H3,(H,24,25,27)
InChIKeyLMWPIYPZGJEHFP-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.94
Rot. Bonds5

About 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide

2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962041) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962041
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H23FN4O/c1-21(2,3)17-8-4-15(5-9-17)12-20(27)24-19-13-23-26(25-19)14-16-6-10-18(22)11-7-16/h4-11,13H,12,14H2,1-3H3,(H,24,25,27)
InChIKeyLMWPIYPZGJEHFP-UHFFFAOYSA-N
XLogP3.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide (CID 118962041) is 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide is CC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is LMWPIYPZGJEHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-21(2,3)17-8-4-15(5-9-17)12-20(27)24-19-13-23-26(25-19)14-16-6-10-18(22)11-7-16/h4-11,13H,12,14H2,1-3H3,(H,24,25,27).
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide?
2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 366.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).