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

C20H20N6 — CID 3228212

IUPAC3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)c1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C20H20N6/c1-14(2)16-8-10-17(11-9-16)23-19-18-20(22-13-21-19)26(25-24-18)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,21,22,23)
InChIKeyYESLHECIEFOXRZ-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.14
Rot. Bonds5

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

3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3228212) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID3228212
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)c1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C20H20N6/c1-14(2)16-8-10-17(11-9-16)23-19-18-20(22-13-21-19)26(25-24-18)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,21,22,23)
InChIKeyYESLHECIEFOXRZ-UHFFFAOYSA-N
XLogP4.14
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine (CID 3228212) is 3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine is CC(C)c1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YESLHECIEFOXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-14(2)16-8-10-17(11-9-16)23-19-18-20(22-13-21-19)26(25-24-18)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,21,22,23).
What are the key properties of 3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 344.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3228212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).