3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine

C13H21N7 — CID 58328571

IUPAC3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
SMILESCNc1nnc2c(NCCCN3CCCC3)nccn12
InChIInChI=1S/C13H21N7/c1-14-13-18-17-12-11(16-6-10-20(12)13)15-5-4-9-19-7-2-3-8-19/h6,10H,2-5,7-9H2,1H3,(H,14,18)(H,15,16)
InChIKeyLCHLSPZTUDFNJE-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.06
Rot. Bonds6

About 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine

3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine (PubChem CID 58328571) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine.

Molecular Properties

Compound Name3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
PubChem CID58328571
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
SMILESCNc1nnc2c(NCCCN3CCCC3)nccn12
InChIInChI=1S/C13H21N7/c1-14-13-18-17-12-11(16-6-10-20(12)13)15-5-4-9-19-7-2-3-8-19/h6,10H,2-5,7-9H2,1H3,(H,14,18)(H,15,16)
InChIKeyLCHLSPZTUDFNJE-UHFFFAOYSA-N
XLogP1.06
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
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 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
The IUPAC name of 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine (CID 58328571) is 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine.
What is the SMILES notation for 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
The canonical SMILES for 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine is CNc1nnc2c(NCCCN3CCCC3)nccn12.
What is the InChIKey of 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
The InChIKey is LCHLSPZTUDFNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7/c1-14-13-18-17-12-11(16-6-10-20(12)13)15-5-4-9-19-7-2-3-8-19/h6,10H,2-5,7-9H2,1H3,(H,14,18)(H,15,16).
What are the key properties of 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine has a molecular weight of 275.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-8-N-(3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine is sourced from PubChem (CID 58328571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).