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

C7H7ClN4O — CID 51072188

IUPAC5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CCl)cc(=O)n2[nH]1
InChIInChI=1S/C7H7ClN4O/c1-4-9-7-10-5(3-8)2-6(13)12(7)11-4/h2H,3H2,1H3,(H,9,10,11)
InChIKeyXCZDLJSDOMTSQJ-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.46
Rot. Bonds1

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

5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 51072188) has the molecular formula C7H7ClN4O and a molecular weight of 198.61 g/mol. Its IUPAC name is 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID51072188
Molecular FormulaC7H7ClN4O
Molecular Weight198.61 g/mol
Exact Mass198.03
IUPAC Name5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CCl)cc(=O)n2[nH]1
InChIInChI=1S/C7H7ClN4O/c1-4-9-7-10-5(3-8)2-6(13)12(7)11-4/h2H,3H2,1H3,(H,9,10,11)
InChIKeyXCZDLJSDOMTSQJ-UHFFFAOYSA-N
XLogP0.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.46
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 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 51072188) is 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CCl)cc(=O)n2[nH]1.
What is the InChIKey of 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XCZDLJSDOMTSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O/c1-4-9-7-10-5(3-8)2-6(13)12(7)11-4/h2H,3H2,1H3,(H,9,10,11).
What are the key properties of 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 198.61 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51072188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).