N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine

C13H13BrN6 — CID 7584511

IUPACN-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCn1nnc2c(Nc3ccc(Br)cc3C)ncnc21
InChIInChI=1S/C13H13BrN6/c1-3-20-13-11(18-19-20)12(15-7-16-13)17-10-5-4-9(14)6-8(10)2/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeySBYKWQYPEXWYPH-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.06
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine

N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 7584511) has the molecular formula C13H13BrN6 and a molecular weight of 333.19 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID7584511
Molecular FormulaC13H13BrN6
Molecular Weight333.19 g/mol
Exact Mass332.04
IUPAC NameN-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCn1nnc2c(Nc3ccc(Br)cc3C)ncnc21
InChIInChI=1S/C13H13BrN6/c1-3-20-13-11(18-19-20)12(15-7-16-13)17-10-5-4-9(14)6-8(10)2/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeySBYKWQYPEXWYPH-UHFFFAOYSA-N
XLogP3.06
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine (CID 7584511) is N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine is CCn1nnc2c(Nc3ccc(Br)cc3C)ncnc21.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is SBYKWQYPEXWYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6/c1-3-20-13-11(18-19-20)12(15-7-16-13)17-10-5-4-9(14)6-8(10)2/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine?
N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 333.19 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 7584511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).