7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H18ClN5O — CID 66275354

IUPAC7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCCC(CCCl)C2)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H18ClN5O/c1-9-15-11(7-12-16-17-13(20)19(9)12)18-6-2-3-10(8-18)4-5-14/h7,10H,2-6,8H2,1H3,(H,17,20)
InChIKeyKNZUXGZLBGEWQE-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.57
Rot. Bonds3

About 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66275354) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66275354
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCCC(CCCl)C2)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H18ClN5O/c1-9-15-11(7-12-16-17-13(20)19(9)12)18-6-2-3-10(8-18)4-5-14/h7,10H,2-6,8H2,1H3,(H,17,20)
InChIKeyKNZUXGZLBGEWQE-UHFFFAOYSA-N
XLogP1.57
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 55185138
7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 81115518
7-[6-(aminomethyl)-2,2-dimethylmorpholin-4-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 114782238
7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 82699252
2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine
CID 55212396
7-(cyclooctylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283149
1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)pyrazole-3-carboxylic acid
CID 66282018
7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106124062
6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66283978
2-[3-(2-chloroethyl)piperidin-1-yl]quinoxaline
CID 63390007
7-(4-aminocyclohexyl)oxy-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284368
7-[2-(2-aminoethyl)imidazol-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66274686

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66275354) is 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N2CCCC(CCCl)C2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is KNZUXGZLBGEWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c1-9-15-11(7-12-16-17-13(20)19(9)12)18-6-2-3-10(8-18)4-5-14/h7,10H,2-6,8H2,1H3,(H,17,20).
What are the key properties of 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 295.77 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66275354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).