2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H23N5 — CID 141343215

IUPAC2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCCCCCc1nc2n(n1)C(N)C=CN2
InChIInChI=1S/C13H23N5/c1-2-3-4-5-6-7-8-12-16-13-15-10-9-11(14)18(13)17-12/h9-11H,2-8,14H2,1H3,(H,15,16,17)
InChIKeyPIMQOEOXOUJTPA-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.58
Rot. Bonds7

About 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 141343215) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID141343215
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCCCCCc1nc2n(n1)C(N)C=CN2
InChIInChI=1S/C13H23N5/c1-2-3-4-5-6-7-8-12-16-13-15-10-9-11(14)18(13)17-12/h9-11H,2-8,14H2,1H3,(H,15,16,17)
InChIKeyPIMQOEOXOUJTPA-UHFFFAOYSA-N
XLogP2.58
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 141343215) is 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCCCCCCCc1nc2n(n1)C(N)C=CN2.
What is the InChIKey of 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PIMQOEOXOUJTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-2-3-4-5-6-7-8-12-16-13-15-10-9-11(14)18(13)17-12/h9-11H,2-8,14H2,1H3,(H,15,16,17).
What are the key properties of 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 249.36 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 141343215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).