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

C17H21ClN4O — CID 167462292

IUPAC1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccccc1Cl
InChIInChI=1S/C9H12N4O.C8H9Cl/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-7-5-3-4-6-8(7)9/h5H,3-4H2,1-2H3,(H,10,12,14);3-6H,2H2,1H3
InChIKeyCEZBANWFGDPHHR-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.58
Rot. Bonds3

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

1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462292) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462292
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccccc1Cl
InChIInChI=1S/C9H12N4O.C8H9Cl/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-7-5-3-4-6-8(7)9/h5H,3-4H2,1-2H3,(H,10,12,14);3-6H,2H2,1H3
InChIKeyCEZBANWFGDPHHR-UHFFFAOYSA-N
XLogP3.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462292) is 1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is CEZBANWFGDPHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O.C8H9Cl/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-7-5-3-4-6-8(7)9/h5H,3-4H2,1-2H3,(H,10,12,14);3-6H,2H2,1H3.
What are the key properties of 1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 332.84 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).