3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide

C22H18N6O3 — CID 166223204

IUPAC3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
SMILESCc1cc(=O)n2[nH]c(CNC(=O)c3cccc(COc4cccc(C#N)c4)c3)nc2n1
InChIInChI=1S/C22H18N6O3/c1-14-8-20(29)28-22(25-14)26-19(27-28)12-24-21(30)17-6-2-5-16(9-17)13-31-18-7-3-4-15(10-18)11-23/h2-10H,12-13H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyOMSKXWWLAROGQC-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.11
Rot. Bonds6

About 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide

3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide (PubChem CID 166223204) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
PubChem CID166223204
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
SMILESCc1cc(=O)n2[nH]c(CNC(=O)c3cccc(COc4cccc(C#N)c4)c3)nc2n1
InChIInChI=1S/C22H18N6O3/c1-14-8-20(29)28-22(25-14)26-19(27-28)12-24-21(30)17-6-2-5-16(9-17)13-31-18-7-3-4-15(10-18)11-23/h2-10H,12-13H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyOMSKXWWLAROGQC-UHFFFAOYSA-N
XLogP2.11
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-3-[(4-cyanophenyl)methoxy]benzamide
CID 7492266
N-(4-ethoxyphenyl)-3-methoxy-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
CID 50748964
methyl 3-[[3-[(4-cyanophenyl)methoxy]benzoyl]amino]propanoate
CID 139616417
3-cyano-N-[3-[(4-fluorophenyl)methoxy]phenyl]benzamide
CID 46594970
N-[(3-methylphenyl)methyl]-3-phenylmethoxybenzamide
CID 50875108
3-cyano-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 56744624
N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3-methylphenyl)methoxy]benzamide
CID 32619190
3-[[[3-[(3-methylphenyl)methoxy]benzoyl]amino]methyl]benzamide
CID 33097042
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 56992082
3-[(4-chlorophenoxy)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]benzamide
CID 19292732
3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768840
3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
CID 96551226

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide (CID 166223204) is 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide is Cc1cc(=O)n2[nH]c(CNC(=O)c3cccc(COc4cccc(C#N)c4)c3)nc2n1.
What is the InChIKey of 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is OMSKXWWLAROGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-14-8-20(29)28-22(25-14)26-19(27-28)12-24-21(30)17-6-2-5-16(9-17)13-31-18-7-3-4-15(10-18)11-23/h2-10H,12-13H2,1H3,(H,24,30)(H,25,26,27).
What are the key properties of 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?
3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 414.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenoxy)methyl]-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 166223204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).