3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine

C13H13N5O — CID 4677502

IUPAC3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine
SMILESCCOc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C13H13N5O/c1-2-19-13-11-12(14-9-15-13)18(17-16-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyPWLHAFLXPRMQGY-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.67
Rot. Bonds4

About 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine

3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine (PubChem CID 4677502) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine
PubChem CID4677502
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine
SMILESCCOc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C13H13N5O/c1-2-19-13-11-12(14-9-15-13)18(17-16-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyPWLHAFLXPRMQGY-UHFFFAOYSA-N
XLogP1.67
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine (CID 4677502) is 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine is CCOc1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine?
The InChIKey is PWLHAFLXPRMQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-2-19-13-11-12(14-9-15-13)18(17-16-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine?
3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine has a molecular weight of 255.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 4677502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).