N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine

C12H16N8 — CID 175603327

IUPACN-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine
SMILESCCCCNc1ncnc2c1nc(-n1nccn1)n2C
InChIInChI=1S/C12H16N8/c1-3-4-5-13-10-9-11(15-8-14-10)19(2)12(18-9)20-16-6-7-17-20/h6-8H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVFTFRXIOFNGKIG-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.16
Rot. Bonds5

About N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine

N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine (PubChem CID 175603327) has the molecular formula C12H16N8 and a molecular weight of 272.32 g/mol. Its IUPAC name is N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine
PubChem CID175603327
Molecular FormulaC12H16N8
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC NameN-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine
SMILESCCCCNc1ncnc2c1nc(-n1nccn1)n2C
InChIInChI=1S/C12H16N8/c1-3-4-5-13-10-9-11(15-8-14-10)19(2)12(18-9)20-16-6-7-17-20/h6-8H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVFTFRXIOFNGKIG-UHFFFAOYSA-N
XLogP1.16
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine?
The IUPAC name of N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine (CID 175603327) is N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine.
What is the SMILES notation for N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine?
The canonical SMILES for N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine is CCCCNc1ncnc2c1nc(-n1nccn1)n2C.
What is the InChIKey of N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine?
The InChIKey is VFTFRXIOFNGKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8/c1-3-4-5-13-10-9-11(15-8-14-10)19(2)12(18-9)20-16-6-7-17-20/h6-8H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine?
N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine has a molecular weight of 272.32 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine is sourced from PubChem (CID 175603327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).