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

C18H24N4O — CID 167462222

IUPAC1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccc(C)cc1
InChIInChI=1S/C9H12N4O.C9H12/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-3-9-6-4-8(2)5-7-9/h5H,3-4H2,1-2H3,(H,10,12,14);4-7H,3H2,1-2H3
InChIKeyTVOQMGSHTPSLAG-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.24
Rot. Bonds3

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

1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462222) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462222
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccc(C)cc1
InChIInChI=1S/C9H12N4O.C9H12/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-3-9-6-4-8(2)5-7-9/h5H,3-4H2,1-2H3,(H,10,12,14);4-7H,3H2,1-2H3
InChIKeyTVOQMGSHTPSLAG-UHFFFAOYSA-N
XLogP3.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462222) is 1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is TVOQMGSHTPSLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O.C9H12/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-3-9-6-4-8(2)5-7-9/h5H,3-4H2,1-2H3,(H,10,12,14);4-7H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 312.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).