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

C13H13BrN6 — CID 7584515

IUPACN-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCn1nnc2c(Nc3ccc(Br)c(C)c3)ncnc21
InChIInChI=1S/C13H13BrN6/c1-3-20-13-11(18-19-20)12(15-7-16-13)17-9-4-5-10(14)8(2)6-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyMNJLILFZZCWZBB-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.06
Rot. Bonds3

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

N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 7584515) has the molecular formula C13H13BrN6 and a molecular weight of 333.19 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID7584515
Molecular FormulaC13H13BrN6
Molecular Weight333.19 g/mol
Exact Mass332.04
IUPAC NameN-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCn1nnc2c(Nc3ccc(Br)c(C)c3)ncnc21
InChIInChI=1S/C13H13BrN6/c1-3-20-13-11(18-19-20)12(15-7-16-13)17-9-4-5-10(14)8(2)6-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyMNJLILFZZCWZBB-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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Related Compounds

4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine
CID 7584537
3-ethyl-N-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 7584464
N-[4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]acetamide
CID 7584534
3-ethyl-N-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 7584473
N-(2,3-dimethylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
CID 7584496
N-(5-chloro-2-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
CID 7584508
N-(4-bromo-3-methylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110875185
N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine
CID 155799369
N-(2,5-difluorophenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
CID 7584493
N-(4-bromo-3-methylphenyl)-6-chloro-5-methylpyrimidin-4-amine
CID 55229097
N-(4-bromo-3-methylphenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 80921046
1-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
CID 18584564

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine (CID 7584515) is N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine is CCn1nnc2c(Nc3ccc(Br)c(C)c3)ncnc21.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MNJLILFZZCWZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6/c1-3-20-13-11(18-19-20)12(15-7-16-13)17-9-4-5-10(14)8(2)6-9/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine?
N-(4-bromo-3-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-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 7584515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).