3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine

C15H16N6 — CID 644719

IUPAC3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine
SMILESc1ccc(Cn2nnc3c(N4CCCC4)ncnc32)cc1
InChIInChI=1S/C15H16N6/c1-2-6-12(7-3-1)10-21-15-13(18-19-21)14(16-11-17-15)20-8-4-5-9-20/h1-3,6-7,11H,4-5,8-10H2
InChIKeyZPIKMXAFWBGFJV-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.87
Rot. Bonds3

About 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine

3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine (PubChem CID 644719) has the molecular formula C15H16N6 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine
PubChem CID644719
Molecular FormulaC15H16N6
Molecular Weight280.33 g/mol
Exact Mass280.14
IUPAC Name3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine
SMILESc1ccc(Cn2nnc3c(N4CCCC4)ncnc32)cc1
InChIInChI=1S/C15H16N6/c1-2-6-12(7-3-1)10-21-15-13(18-19-21)14(16-11-17-15)20-8-4-5-9-20/h1-3,6-7,11H,4-5,8-10H2
InChIKeyZPIKMXAFWBGFJV-UHFFFAOYSA-N
XLogP1.87
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine (CID 644719) is 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine is c1ccc(Cn2nnc3c(N4CCCC4)ncnc32)cc1.
What is the InChIKey of 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
The InChIKey is ZPIKMXAFWBGFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6/c1-2-6-12(7-3-1)10-21-15-13(18-19-21)14(16-11-17-15)20-8-4-5-9-20/h1-3,6-7,11H,4-5,8-10H2.
What are the key properties of 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine has a molecular weight of 280.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 644719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).