7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H14N6O2 — CID 66283139

IUPAC7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNCCOCCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H14N6O2/c10-1-3-17-4-2-11-7-5-8-13-14-9(16)15(8)6-12-7/h5-6,11H,1-4,10H2,(H,14,16)
InChIKeyLQQNRKVTXIKGMU-UHFFFAOYSA-N
MW238.25 g/mol
LogP-1.20
Rot. Bonds6

About 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283139) has the molecular formula C9H14N6O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283139
Molecular FormulaC9H14N6O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNCCOCCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H14N6O2/c10-1-3-17-4-2-11-7-5-8-13-14-9(16)15(8)6-12-7/h5-6,11H,1-4,10H2,(H,14,16)
InChIKeyLQQNRKVTXIKGMU-UHFFFAOYSA-N
XLogP-1.20
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283139) is 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is NCCOCCNc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LQQNRKVTXIKGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2/c10-1-3-17-4-2-11-7-5-8-13-14-9(16)15(8)6-12-7/h5-6,11H,1-4,10H2,(H,14,16).
What are the key properties of 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 238.25 g/mol, XLogP of -1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-aminoethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).