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

C9H13N5O3 — CID 66281814

IUPAC7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(O)CO)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H13N5O3/c1-5-11-7(10-3-6(16)4-15)2-8-12-13-9(17)14(5)8/h2,6,10,15-16H,3-4H2,1H3,(H,13,17)
InChIKeyQCRMEETWNAJSLR-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.51
Rot. Bonds4

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

7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281814) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281814
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(O)CO)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H13N5O3/c1-5-11-7(10-3-6(16)4-15)2-8-12-13-9(17)14(5)8/h2,6,10,15-16H,3-4H2,1H3,(H,13,17)
InChIKeyQCRMEETWNAJSLR-UHFFFAOYSA-N
XLogP-1.51
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281814) is 7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC(O)CO)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QCRMEETWNAJSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-5-11-7(10-3-6(16)4-15)2-8-12-13-9(17)14(5)8/h2,6,10,15-16H,3-4H2,1H3,(H,13,17).
What are the key properties of 7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 239.23 g/mol, XLogP of -1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).