2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide

C21H25N5O2 — CID 43860121

IUPAC2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(OCc2nc(CC(=O)NCc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)15-7-9-17(10-8-15)28-14-19-24-18(25-26-19)12-20(27)23-13-16-6-4-5-11-22-16/h4-11H,12-14H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyYFKWCVJAPGRWEK-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.94
Rot. Bonds7

About 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43860121) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID43860121
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(OCc2nc(CC(=O)NCc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)15-7-9-17(10-8-15)28-14-19-24-18(25-26-19)12-20(27)23-13-16-6-4-5-11-22-16/h4-11H,12-14H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyYFKWCVJAPGRWEK-UHFFFAOYSA-N
XLogP2.94
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenoxy-N-(pyridin-2-ylmethyl)acetamide
CID 853197
2-(4-propoxyphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 35750358
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 74246771
2-(4-phenylmethoxyanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999304
2-naphthalen-1-yl-N-[2-oxo-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]ethyl]acetamide
CID 56798152
4-(4-tert-butylphenoxy)-N-(2-pyridin-2-ylethyl)butanamide
CID 78784602
2-(phenoxymethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 24512524
2-[[2-[4-(pyridin-2-ylmethoxy)phenyl]acetyl]amino]acetic acid
CID 101045266
N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-pyridin-2-ylacetamide
CID 77083716
3-(4-phenylmethoxyanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 109023273
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 91416861
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 43860121) is 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide is CC(C)(C)c1ccc(OCc2nc(CC(=O)NCc3ccccn3)n[nH]2)cc1.
What is the InChIKey of 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is YFKWCVJAPGRWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-21(2,3)15-7-9-17(10-8-15)28-14-19-24-18(25-26-19)12-20(27)23-13-16-6-4-5-11-22-16/h4-11H,12-14H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 379.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43860121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).