3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine

C19H26N6O — CID 3224381

IUPAC3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nc(NCCCOCC)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C19H26N6O/c1-3-9-16-21-18(20-12-8-13-26-4-2)17-19(22-16)25(24-23-17)14-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H,20,21,22)
InChIKeyOBIJZULJCRTHDK-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.06
Rot. Bonds10

About 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3224381) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID3224381
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nc(NCCCOCC)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C19H26N6O/c1-3-9-16-21-18(20-12-8-13-26-4-2)17-19(22-16)25(24-23-17)14-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H,20,21,22)
InChIKeyOBIJZULJCRTHDK-UHFFFAOYSA-N
XLogP3.06
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine (CID 3224381) is 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine is CCCc1nc(NCCCOCC)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is OBIJZULJCRTHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-3-9-16-21-18(20-12-8-13-26-4-2)17-19(22-16)25(24-23-17)14-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H,20,21,22).
What are the key properties of 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 354.46 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-ethoxypropyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3224381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).