7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid

C24H20BCl3N8O2 — CID 158562813

IUPAC7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid
SMILESCc1nc2cc(Cl)nc(-c3ccccc3)n2n1.Cc1nc2cc(Cl)nc(Cl)n2n1.OB(O)c1ccccc1
InChIInChI=1S/C12H9ClN4.C6H7BO2.C6H4Cl2N4/c1-8-14-11-7-10(13)15-12(17(11)16-8)9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6;1-3-9-5-2-4(7)10-6(8)12(5)11-3/h2-7H,1H3;1-5,8-9H;2H,1H3
InChIKeyHRCDEWOFTWUMCW-UHFFFAOYSA-N
MW569.65 g/mol
LogP3.86
Rot. Bonds2

About 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid

7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid (PubChem CID 158562813) has the molecular formula C24H20BCl3N8O2 and a molecular weight of 569.65 g/mol. Its IUPAC name is 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid.

Molecular Properties

Compound Name7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid
PubChem CID158562813
Molecular FormulaC24H20BCl3N8O2
Molecular Weight569.65 g/mol
Exact Mass568.09
IUPAC Name7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid
SMILESCc1nc2cc(Cl)nc(-c3ccccc3)n2n1.Cc1nc2cc(Cl)nc(Cl)n2n1.OB(O)c1ccccc1
InChIInChI=1S/C12H9ClN4.C6H7BO2.C6H4Cl2N4/c1-8-14-11-7-10(13)15-12(17(11)16-8)9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6;1-3-9-5-2-4(7)10-6(8)12(5)11-3/h2-7H,1H3;1-5,8-9H;2H,1H3
InChIKeyHRCDEWOFTWUMCW-UHFFFAOYSA-N
XLogP3.86
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid with MolForge

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Related Compounds

7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid
CID 160911567
5,7-dichloro-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 86630680
ethane;phenylboronic acid
CID 54560949
4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid
CID 159565009
8-(2-chloro-6-methyl-4-pyridinyl)-2-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146387201
2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline
CID 159270306
7-chloro-2,5-dimethyl-6-phenylpyrazolo[1,5-a]pyrimidine
CID 82274571
5-(4-chlorophenyl)-3-methyl-1-phenyl-1,2,4-triazole
CID 13163603
4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid
CID 163457362
2,5-dimethyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 28823008
ethane;[3-(3-phenylphenyl)phenyl]boronic acid
CID 143904580
2-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 625431

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid?
The IUPAC name of 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid (CID 158562813) is 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid.
What is the SMILES notation for 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid?
The canonical SMILES for 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid is Cc1nc2cc(Cl)nc(-c3ccccc3)n2n1.Cc1nc2cc(Cl)nc(Cl)n2n1.OB(O)c1ccccc1.
What is the InChIKey of 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid?
The InChIKey is HRCDEWOFTWUMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4.C6H7BO2.C6H4Cl2N4/c1-8-14-11-7-10(13)15-12(17(11)16-8)9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6;1-3-9-5-2-4(7)10-6(8)12(5)11-3/h2-7H,1H3;1-5,8-9H;2H,1H3.
What are the key properties of 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid?
7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid has a molecular weight of 569.65 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid is sourced from PubChem (CID 158562813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).