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

C12H20N6O — CID 66274906

IUPAC5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCNCCN(C)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C12H20N6O/c1-4-5-13-6-7-17(3)10-8-11-15-16-12(19)18(11)9(2)14-10/h8,13H,4-7H2,1-3H3,(H,16,19)
InChIKeyHUFMETVGPIWERA-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.16
Rot. Bonds6

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

5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66274906) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66274906
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC Name5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCNCCN(C)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C12H20N6O/c1-4-5-13-6-7-17(3)10-8-11-15-16-12(19)18(11)9(2)14-10/h8,13H,4-7H2,1-3H3,(H,16,19)
InChIKeyHUFMETVGPIWERA-UHFFFAOYSA-N
XLogP0.16
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66274906) is 5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCCNCCN(C)c1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is HUFMETVGPIWERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O/c1-4-5-13-6-7-17(3)10-8-11-15-16-12(19)18(11)9(2)14-10/h8,13H,4-7H2,1-3H3,(H,16,19).
What are the key properties of 5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 264.33 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[methyl-[2-(propylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66274906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).