5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H23N5O — CID 91505931

IUPAC5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1ccccc1-c1nc2nc(CNCc3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C22H23N5O/c1-2-8-17-11-6-7-12-19(17)21-25-22-24-18(13-20(28)27(22)26-21)15-23-14-16-9-4-3-5-10-16/h3-7,9-13,23H,2,8,14-15H2,1H3,(H,24,25,26)
InChIKeyXKQFTNCQCLYZBP-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.33
Rot. Bonds7

About 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91505931) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91505931
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1ccccc1-c1nc2nc(CNCc3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C22H23N5O/c1-2-8-17-11-6-7-12-19(17)21-25-22-24-18(13-20(28)27(22)26-21)15-23-14-16-9-4-3-5-10-16/h3-7,9-13,23H,2,8,14-15H2,1H3,(H,24,25,26)
InChIKeyXKQFTNCQCLYZBP-UHFFFAOYSA-N
XLogP3.33
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91505931) is 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCc1ccccc1-c1nc2nc(CNCc3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XKQFTNCQCLYZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-2-8-17-11-6-7-12-19(17)21-25-22-24-18(13-20(28)27(22)26-21)15-23-14-16-9-4-3-5-10-16/h3-7,9-13,23H,2,8,14-15H2,1H3,(H,24,25,26).
What are the key properties of 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 373.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(benzylamino)methyl]-2-(2-propylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91505931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).