2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C17H19N5O — CID 95921774

IUPAC2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccc(Cn2nc3nc(N4CCCC4)ccn3c2=O)cc1
InChIInChI=1S/C17H19N5O/c1-13-4-6-14(7-5-13)12-22-17(23)21-11-8-15(18-16(21)19-22)20-9-2-3-10-20/h4-8,11H,2-3,9-10,12H2,1H3
InChIKeyCMIYACZSAMIOMT-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.85
Rot. Bonds3

About 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 95921774) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID95921774
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccc(Cn2nc3nc(N4CCCC4)ccn3c2=O)cc1
InChIInChI=1S/C17H19N5O/c1-13-4-6-14(7-5-13)12-22-17(23)21-11-8-15(18-16(21)19-22)20-9-2-3-10-20/h4-8,11H,2-3,9-10,12H2,1H3
InChIKeyCMIYACZSAMIOMT-UHFFFAOYSA-N
XLogP1.85
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
CID 53201374
N-(4-acetamidophenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323338
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 53201385
4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 71011648
7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201578
4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 143015933
1-[(4-methylphenyl)methyl]azepane
CID 3951815
N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201518
2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 1482006
[5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 91938627
2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide
CID 53201524
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 95921774) is 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1ccc(Cn2nc3nc(N4CCCC4)ccn3c2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is CMIYACZSAMIOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-13-4-6-14(7-5-13)12-22-17(23)21-11-8-15(18-16(21)19-22)20-9-2-3-10-20/h4-8,11H,2-3,9-10,12H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 309.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 95921774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).