2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine

C11H11N7 — CID 66490868

IUPAC2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCc1ccc(-n2nc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C11H11N7/c1-6-2-4-7(5-3-6)18-16-8-9(12)14-11(13)15-10(8)17-18/h2-5H,1H3,(H4,12,13,14,15,17)
InChIKeyIQFFTESXDDDKKW-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.68
Rot. Bonds1

About 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine

2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 66490868) has the molecular formula C11H11N7 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID66490868
Molecular FormulaC11H11N7
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCc1ccc(-n2nc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C11H11N7/c1-6-2-4-7(5-3-6)18-16-8-9(12)14-11(13)15-10(8)17-18/h2-5H,1H3,(H4,12,13,14,15,17)
InChIKeyIQFFTESXDDDKKW-UHFFFAOYSA-N
XLogP0.68
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine (CID 66490868) is 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine is Cc1ccc(-n2nc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is IQFFTESXDDDKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7/c1-6-2-4-7(5-3-6)18-16-8-9(12)14-11(13)15-10(8)17-18/h2-5H,1H3,(H4,12,13,14,15,17).
What are the key properties of 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine?
2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 241.26 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 66490868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).