7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H16ClN5O — CID 106124062

IUPAC7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC2CCC(Cl)C2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H16ClN5O/c1-7-15-10(5-11-16-17-12(19)18(7)11)14-6-8-2-3-9(13)4-8/h5,8-9,14H,2-4,6H2,1H3,(H,17,19)
InChIKeyXDWFDFUXCGJCRO-UHFFFAOYSA-N
MW281.75 g/mol
LogP1.55
Rot. Bonds3

About 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106124062) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID106124062
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC2CCC(Cl)C2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H16ClN5O/c1-7-15-10(5-11-16-17-12(19)18(7)11)14-6-8-2-3-9(13)4-8/h5,8-9,14H,2-4,6H2,1H3,(H,17,19)
InChIKeyXDWFDFUXCGJCRO-UHFFFAOYSA-N
XLogP1.55
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 51.55
H-Bond Donors ≤ 52
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 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106124062) is 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC2CCC(Cl)C2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XDWFDFUXCGJCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-7-15-10(5-11-16-17-12(19)18(7)11)14-6-8-2-3-9(13)4-8/h5,8-9,14H,2-4,6H2,1H3,(H,17,19).
What are the key properties of 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 281.75 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorocyclopentyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106124062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).