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

C18H16N6 — CID 2816142

IUPAC3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C18H16N6/c1-13-7-9-15(10-8-13)21-17-16-18(20-12-19-17)24(23-22-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,20,21)
InChIKeyRAUFVDOBVHXCSO-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.32
Rot. Bonds4

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

3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 2816142) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID2816142
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C18H16N6/c1-13-7-9-15(10-8-13)21-17-16-18(20-12-19-17)24(23-22-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,20,21)
InChIKeyRAUFVDOBVHXCSO-UHFFFAOYSA-N
XLogP3.32
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.32
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-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine (CID 2816142) is 3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine is Cc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is RAUFVDOBVHXCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-13-7-9-15(10-8-13)21-17-16-18(20-12-19-17)24(23-22-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,20,21).
What are the key properties of 3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 316.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 2816142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).