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

C16H16Cl2N4O — CID 167462337

IUPAC3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(CCc3ccc(Cl)c(Cl)c3)n12
InChIInChI=1S/C16H16Cl2N4O/c1-2-3-11-9-15(23)19-16-21-20-14(22(11)16)7-5-10-4-6-12(17)13(18)8-10/h4,6,8-9H,2-3,5,7H2,1H3,(H,19,21,23)
InChIKeyGAIIFRYYMVIGNZ-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.46
Rot. Bonds5

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

3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462337) has the molecular formula C16H16Cl2N4O and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462337
Molecular FormulaC16H16Cl2N4O
Molecular Weight351.24 g/mol
Exact Mass350.07
IUPAC Name3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(CCc3ccc(Cl)c(Cl)c3)n12
InChIInChI=1S/C16H16Cl2N4O/c1-2-3-11-9-15(23)19-16-21-20-14(22(11)16)7-5-10-4-6-12(17)13(18)8-10/h4,6,8-9H,2-3,5,7H2,1H3,(H,19,21,23)
InChIKeyGAIIFRYYMVIGNZ-UHFFFAOYSA-N
XLogP3.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462337) is 3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(CCc3ccc(Cl)c(Cl)c3)n12.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is GAIIFRYYMVIGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O/c1-2-3-11-9-15(23)19-16-21-20-14(22(11)16)7-5-10-4-6-12(17)13(18)8-10/h4,6,8-9H,2-3,5,7H2,1H3,(H,19,21,23).
What are the key properties of 3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 351.24 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).