3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine

C17H20N6 — CID 1455331

IUPAC3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
SMILESc1ccc(Cn2nnc3c(NC4CCCCC4)ncnc32)cc1
InChIInChI=1S/C17H20N6/c1-3-7-13(8-4-1)11-23-17-15(21-22-23)16(18-12-19-17)20-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,18,19,20)
InChIKeyRFNDTGHNEMFDLA-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.01
Rot. Bonds4

About 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 1455331) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID1455331
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
SMILESc1ccc(Cn2nnc3c(NC4CCCCC4)ncnc32)cc1
InChIInChI=1S/C17H20N6/c1-3-7-13(8-4-1)11-23-17-15(21-22-23)16(18-12-19-17)20-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,18,19,20)
InChIKeyRFNDTGHNEMFDLA-UHFFFAOYSA-N
XLogP3.01
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine (CID 1455331) is 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine is c1ccc(Cn2nnc3c(NC4CCCCC4)ncnc32)cc1.
What is the InChIKey of 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is RFNDTGHNEMFDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-3-7-13(8-4-1)11-23-17-15(21-22-23)16(18-12-19-17)20-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,18,19,20).
What are the key properties of 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 308.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 1455331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).