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

C12H8BrClFN5 — CID 103076083

IUPACN-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1c(Cl)nc2ncnn2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C12H8BrClFN5/c1-6-10(14)19-12-16-5-17-20(12)11(6)18-9-3-2-7(13)4-8(9)15/h2-5,18H,1H3
InChIKeyWWIHLGXXBTZOBZ-UHFFFAOYSA-N
MW356.59 g/mol
LogP3.73
Rot. Bonds2

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

N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 103076083) has the molecular formula C12H8BrClFN5 and a molecular weight of 356.59 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID103076083
Molecular FormulaC12H8BrClFN5
Molecular Weight356.59 g/mol
Exact Mass354.96
IUPAC NameN-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1c(Cl)nc2ncnn2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C12H8BrClFN5/c1-6-10(14)19-12-16-5-17-20(12)11(6)18-9-3-2-7(13)4-8(9)15/h2-5,18H,1H3
InChIKeyWWIHLGXXBTZOBZ-UHFFFAOYSA-N
XLogP3.73
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076997
5-chloro-N-(2,3-difluorophenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076304
N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076829
5-chloro-N-(3-fluoro-5-methylphenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076760
5-chloro-6-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076067
5-chloro-N-[(2,5-difluorophenyl)methyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076653
N-(4-bromo-2-methylphenyl)-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918270
5-chloro-6-methyl-N-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076075
5-chloro-N-(3-methoxyphenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076126
7-(5-bromo-2-chlorophenoxy)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103075994
5-chloro-N-(2-cyclopropylethyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076734
3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]cyclobutan-1-ol
CID 103076746

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 103076083) is N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1c(Cl)nc2ncnn2c1Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WWIHLGXXBTZOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN5/c1-6-10(14)19-12-16-5-17-20(12)11(6)18-9-3-2-7(13)4-8(9)15/h2-5,18H,1H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 356.59 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 103076083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).