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

C12H16ClN5O — CID 71563618

IUPAC5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC1CCN(c2nc3nc(CCl)cc(=O)n3[nH]2)CC1
InChIInChI=1S/C12H16ClN5O/c1-8-2-4-17(5-3-8)12-15-11-14-9(7-13)6-10(19)18(11)16-12/h6,8H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyOLJJIHAJDZOMJG-UHFFFAOYSA-N
MW281.75 g/mol
LogP1.39
Rot. Bonds2

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

5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 71563618) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID71563618
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC1CCN(c2nc3nc(CCl)cc(=O)n3[nH]2)CC1
InChIInChI=1S/C12H16ClN5O/c1-8-2-4-17(5-3-8)12-15-11-14-9(7-13)6-10(19)18(11)16-12/h6,8H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyOLJJIHAJDZOMJG-UHFFFAOYSA-N
XLogP1.39
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 71563618) is 5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC1CCN(c2nc3nc(CCl)cc(=O)n3[nH]2)CC1.
What is the InChIKey of 5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OLJJIHAJDZOMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-8-2-4-17(5-3-8)12-15-11-14-9(7-13)6-10(19)18(11)16-12/h6,8H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of 5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 281.75 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 71563618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).