3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C16H18N4O — CID 167462252

IUPAC3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(CCc3ccccc3)n12
InChIInChI=1S/C16H18N4O/c1-2-6-13-11-15(21)17-16-19-18-14(20(13)16)10-9-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,17,19,21)
InChIKeyBMODTHCVRILJBG-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.16
Rot. Bonds5

About 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462252) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462252
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(CCc3ccccc3)n12
InChIInChI=1S/C16H18N4O/c1-2-6-13-11-15(21)17-16-19-18-14(20(13)16)10-9-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,17,19,21)
InChIKeyBMODTHCVRILJBG-UHFFFAOYSA-N
XLogP2.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-hydroxy-2-(4-methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanamide
CID 135520923
N-[5-hydroxy-2-(3-methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanamide
CID 135448581
N-(5-hydroxy-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-methylbutanamide
CID 135472128
3-(Cyanomethyl)-8-methyl-7-oxo-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 72205246
7-methyl-2-phenacyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 136747705
5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 137265242
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-phenyl-1H-pyrimidin-6-one
CID 162652155
3-(4-fluorophenyl)-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135512670
2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene
CID 145154441
1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462314
2-benzyl-7-methyl-4-propyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]purin-5-one
CID 44215033
4-ethyl-7-methyl-2-(2-phenylethyl)-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]purin-5-one
CID 44215034

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462252) is 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(CCc3ccccc3)n12.
What is the InChIKey of 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is BMODTHCVRILJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-2-6-13-11-15(21)17-16-19-18-14(20(13)16)10-9-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,17,19,21).
What are the key properties of 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 282.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).