ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C17H22N4O — CID 167462266

IUPACethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccccc1
InChIInChI=1S/C9H12N4O.C8H10/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-8-6-4-3-5-7-8/h5H,3-4H2,1-2H3,(H,10,12,14);3-7H,2H2,1H3
InChIKeyHZTBJGAIOATGCQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.93
Rot. Bonds3

About ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462266) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Nameethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462266
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Nameethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccccc1
InChIInChI=1S/C9H12N4O.C8H10/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-8-6-4-3-5-7-8/h5H,3-4H2,1-2H3,(H,10,12,14);3-7H,2H2,1H3
InChIKeyHZTBJGAIOATGCQ-UHFFFAOYSA-N
XLogP2.93
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
4-ethyl-2-(2-phenylethyl)-7-propyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]purin-5-one
CID 44215035
N-(2-benzyl-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexanecarboxamide
CID 135465213
N-[5-hydroxy-2-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide
CID 135472109
N-(2-benzyl-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanamide
CID 135472237
N-(2-benzyl-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pentanamide
CID 135472252

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462266) is ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccccc1.
What is the InChIKey of ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is HZTBJGAIOATGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O.C8H10/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-8-6-4-3-5-7-8/h5H,3-4H2,1-2H3,(H,10,12,14);3-7H,2H2,1H3.
What are the key properties of ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 298.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).