N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H11BrClN5 — CID 103076829

IUPACN-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cccc(Nc2c(C)c(Cl)nc3ncnn23)c1Br
InChIInChI=1S/C13H11BrClN5/c1-7-4-3-5-9(10(7)14)18-12-8(2)11(15)19-13-16-6-17-20(12)13/h3-6,18H,1-2H3
InChIKeyZKXGRBCRSHKWKY-UHFFFAOYSA-N
MW352.62 g/mol
LogP3.90
Rot. Bonds2

About N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 103076829) has the molecular formula C13H11BrClN5 and a molecular weight of 352.62 g/mol. Its IUPAC name is N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID103076829
Molecular FormulaC13H11BrClN5
Molecular Weight352.62 g/mol
Exact Mass350.99
IUPAC NameN-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cccc(Nc2c(C)c(Cl)nc3ncnn23)c1Br
InChIInChI=1S/C13H11BrClN5/c1-7-4-3-5-9(10(7)14)18-12-8(2)11(15)19-13-16-6-17-20(12)13/h3-6,18H,1-2H3
InChIKeyZKXGRBCRSHKWKY-UHFFFAOYSA-N
XLogP3.90
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 103076829) is N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cccc(Nc2c(C)c(Cl)nc3ncnn23)c1Br.
What is the InChIKey of N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZKXGRBCRSHKWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN5/c1-7-4-3-5-9(10(7)14)18-12-8(2)11(15)19-13-16-6-17-20(12)13/h3-6,18H,1-2H3.
What are the key properties of N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 352.62 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 103076829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).