3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine

C19H18N6O — CID 3228200

IUPAC3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCOc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H18N6O/c1-2-26-16-10-8-15(9-11-16)22-18-17-19(21-13-20-18)25(24-23-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,20,21,22)
InChIKeyXNIIQCKJGUMWSX-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.41
Rot. Bonds6

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

3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3228200) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID3228200
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCOc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H18N6O/c1-2-26-16-10-8-15(9-11-16)22-18-17-19(21-13-20-18)25(24-23-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,20,21,22)
InChIKeyXNIIQCKJGUMWSX-UHFFFAOYSA-N
XLogP3.41
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine (CID 3228200) is 3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine is CCOc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is XNIIQCKJGUMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-2-26-16-10-8-15(9-11-16)22-18-17-19(21-13-20-18)25(24-23-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,20,21,22).
What are the key properties of 3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 346.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3228200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).