2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C8H9ClN4O — CID 53391757

IUPAC2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CCCl)nc2n1
InChIInChI=1S/C8H9ClN4O/c1-5-4-7(14)13-8(10-5)11-6(12-13)2-3-9/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyBXDXFWZDVWXTSY-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.51
Rot. Bonds2

About 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53391757) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53391757
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CCCl)nc2n1
InChIInChI=1S/C8H9ClN4O/c1-5-4-7(14)13-8(10-5)11-6(12-13)2-3-9/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyBXDXFWZDVWXTSY-UHFFFAOYSA-N
XLogP0.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53391757) is 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(CCCl)nc2n1.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BXDXFWZDVWXTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c1-5-4-7(14)13-8(10-5)11-6(12-13)2-3-9/h4H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 212.64 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53391757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).