3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine

C19H18N6 — CID 647841

IUPAC3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H18N6/c1-3-7-15(8-4-1)11-12-20-18-17-19(22-14-21-18)25(24-23-17)13-16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,20,21,22)
InChIKeyMLLWUMPJUZXGQO-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.92
Rot. Bonds6

About 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 647841) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID647841
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H18N6/c1-3-7-15(8-4-1)11-12-20-18-17-19(22-14-21-18)25(24-23-17)13-16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,20,21,22)
InChIKeyMLLWUMPJUZXGQO-UHFFFAOYSA-N
XLogP2.92
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 647841) is 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine is c1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MLLWUMPJUZXGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-3-7-15(8-4-1)11-12-20-18-17-19(22-14-21-18)25(24-23-17)13-16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,20,21,22).
What are the key properties of 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 330.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 647841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).