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

C9H14N6O — CID 66284445

IUPAC7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN(CCCN)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H14N6O/c1-14(4-2-3-10)7-5-8-12-13-9(16)15(8)6-11-7/h5-6H,2-4,10H2,1H3,(H,13,16)
InChIKeyNINAWSSUVVTVND-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.80
Rot. Bonds4

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

7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66284445) has the molecular formula C9H14N6O and a molecular weight of 222.25 g/mol. Its IUPAC name is 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66284445
Molecular FormulaC9H14N6O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN(CCCN)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H14N6O/c1-14(4-2-3-10)7-5-8-12-13-9(16)15(8)6-11-7/h5-6H,2-4,10H2,1H3,(H,13,16)
InChIKeyNINAWSSUVVTVND-UHFFFAOYSA-N
XLogP-0.80
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66284445) is 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CN(CCCN)c1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is NINAWSSUVVTVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O/c1-14(4-2-3-10)7-5-8-12-13-9(16)15(8)6-11-7/h5-6H,2-4,10H2,1H3,(H,13,16).
What are the key properties of 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 222.25 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-aminopropyl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66284445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).