1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide

C12H15ClN6O2 — CID 71563613

IUPAC1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc3nc(CCl)cc(=O)n3[nH]2)CC1
InChIInChI=1S/C12H15ClN6O2/c13-6-8-5-9(20)19-11(15-8)16-12(17-19)18-3-1-7(2-4-18)10(14)21/h5,7H,1-4,6H2,(H2,14,21)(H,15,16,17)
InChIKeyZQBJJADDLQULLA-UHFFFAOYSA-N
MW310.75 g/mol
LogP-0.14
Rot. Bonds3

About 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide

1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 71563613) has the molecular formula C12H15ClN6O2 and a molecular weight of 310.75 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID71563613
Molecular FormulaC12H15ClN6O2
Molecular Weight310.75 g/mol
Exact Mass310.09
IUPAC Name1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc3nc(CCl)cc(=O)n3[nH]2)CC1
InChIInChI=1S/C12H15ClN6O2/c13-6-8-5-9(20)19-11(15-8)16-12(17-19)18-3-1-7(2-4-18)10(14)21/h5,7H,1-4,6H2,(H2,14,21)(H,15,16,17)
InChIKeyZQBJJADDLQULLA-UHFFFAOYSA-N
XLogP-0.14
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Chloromethyl-2-piperidin-1-yl-4H-[1,2,4]-triazolo[1,5-a]pyrimidin-7-one
CID 29888444
5-(chloromethyl)-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 71563618
5-methyl-2-(4-methylpiperidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 71563687
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carbohydrazide
CID 136668699

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide (CID 71563613) is 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2nc3nc(CCl)cc(=O)n3[nH]2)CC1.
What is the InChIKey of 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is ZQBJJADDLQULLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O2/c13-6-8-5-9(20)19-11(15-8)16-12(17-19)18-3-1-7(2-4-18)10(14)21/h5,7H,1-4,6H2,(H2,14,21)(H,15,16,17).
What are the key properties of 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide?
1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 310.75 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 71563613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).