7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C11H17N5O — CID 137167951

IUPAC7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCCCc1nc2[nH]c(=O)cc(N)n2n1
InChIInChI=1S/C11H17N5O/c1-2-3-4-5-6-9-13-11-14-10(17)7-8(12)16(11)15-9/h7H,2-6,12H2,1H3,(H,13,14,15,17)
InChIKeyHOQRMYVJTGKSES-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.12
Rot. Bonds5

About 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137167951) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137167951
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCCCc1nc2[nH]c(=O)cc(N)n2n1
InChIInChI=1S/C11H17N5O/c1-2-3-4-5-6-9-13-11-14-10(17)7-8(12)16(11)15-9/h7H,2-6,12H2,1H3,(H,13,14,15,17)
InChIKeyHOQRMYVJTGKSES-UHFFFAOYSA-N
XLogP1.12
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.12
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 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137167951) is 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCCCCc1nc2[nH]c(=O)cc(N)n2n1.
What is the InChIKey of 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is HOQRMYVJTGKSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-2-3-4-5-6-9-13-11-14-10(17)7-8(12)16(11)15-9/h7H,2-6,12H2,1H3,(H,13,14,15,17).
What are the key properties of 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 235.29 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-hexyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137167951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).