3-propan-2-yltriazolo[4,5-d]pyrimidine

C7H9N5 — CID 57472339

IUPAC3-propan-2-yltriazolo[4,5-d]pyrimidine
SMILESCC(C)n1nnc2cncnc21
InChIInChI=1S/C7H9N5/c1-5(2)12-7-6(10-11-12)3-8-4-9-7/h3-5H,1-2H3
InChIKeyXKANKXZCYGDETD-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.80
Rot. Bonds1

About 3-propan-2-yltriazolo[4,5-d]pyrimidine

3-propan-2-yltriazolo[4,5-d]pyrimidine (PubChem CID 57472339) has the molecular formula C7H9N5 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-propan-2-yltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-propan-2-yltriazolo[4,5-d]pyrimidine
PubChem CID57472339
Molecular FormulaC7H9N5
Molecular Weight163.18 g/mol
Exact Mass163.09
IUPAC Name3-propan-2-yltriazolo[4,5-d]pyrimidine
SMILESCC(C)n1nnc2cncnc21
InChIInChI=1S/C7H9N5/c1-5(2)12-7-6(10-11-12)3-8-4-9-7/h3-5H,1-2H3
InChIKeyXKANKXZCYGDETD-UHFFFAOYSA-N
XLogP0.80
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yltriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-propan-2-yltriazolo[4,5-d]pyrimidine (CID 57472339) is 3-propan-2-yltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-propan-2-yltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-propan-2-yltriazolo[4,5-d]pyrimidine is CC(C)n1nnc2cncnc21.
What is the InChIKey of 3-propan-2-yltriazolo[4,5-d]pyrimidine?
The InChIKey is XKANKXZCYGDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5/c1-5(2)12-7-6(10-11-12)3-8-4-9-7/h3-5H,1-2H3.
What are the key properties of 3-propan-2-yltriazolo[4,5-d]pyrimidine?
3-propan-2-yltriazolo[4,5-d]pyrimidine has a molecular weight of 163.18 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 57472339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).