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

C11H16ClN5O2 — CID 66275135

IUPAC7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCC(Cl)CN(C)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C11H16ClN5O2/c1-7-13-9(16(2)5-8(12)6-19-3)4-10-14-15-11(18)17(7)10/h4,8H,5-6H2,1-3H3,(H,15,18)
InChIKeyNNGDZNCCLYOSGS-UHFFFAOYSA-N
MW285.74 g/mol
LogP0.42
Rot. Bonds5

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

7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66275135) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.74 g/mol. Its IUPAC name is 7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66275135
Molecular FormulaC11H16ClN5O2
Molecular Weight285.74 g/mol
Exact Mass285.10
IUPAC Name7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCC(Cl)CN(C)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C11H16ClN5O2/c1-7-13-9(16(2)5-8(12)6-19-3)4-10-14-15-11(18)17(7)10/h4,8H,5-6H2,1-3H3,(H,15,18)
InChIKeyNNGDZNCCLYOSGS-UHFFFAOYSA-N
XLogP0.42
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66275135) is 7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COCC(Cl)CN(C)c1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is NNGDZNCCLYOSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O2/c1-7-13-9(16(2)5-8(12)6-19-3)4-10-14-15-11(18)17(7)10/h4,8H,5-6H2,1-3H3,(H,15,18).
What are the key properties of 7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 285.74 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-3-methoxypropyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66275135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).