N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H12ClN5O2S — CID 53392798

IUPACN-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Cl)cc2)n2nc(S(C)(=O)=O)nc2n1
InChIInChI=1S/C13H12ClN5O2S/c1-8-7-11(16-10-5-3-9(14)4-6-10)19-12(15-8)17-13(18-19)22(2,20)21/h3-7,16H,1-2H3
InChIKeyOIGUXYXQZYWTGH-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.23
Rot. Bonds3

About N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 53392798) has the molecular formula C13H12ClN5O2S and a molecular weight of 337.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID53392798
Molecular FormulaC13H12ClN5O2S
Molecular Weight337.79 g/mol
Exact Mass337.04
IUPAC NameN-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Cl)cc2)n2nc(S(C)(=O)=O)nc2n1
InChIInChI=1S/C13H12ClN5O2S/c1-8-7-11(16-10-5-3-9(14)4-6-10)19-12(15-8)17-13(18-19)22(2,20)21/h3-7,16H,1-2H3
InChIKeyOIGUXYXQZYWTGH-UHFFFAOYSA-N
XLogP2.23
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 517858
N-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 4909257
N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 741601
3-(3-chlorobenzene-1-sulfonyl)-N~2~,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine
CID 56849575
Xrd 489
CID 179147
N-(3-chloro-4-fluorophenyl)-2-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 15990007
N-(4-chloro-3-methylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22431269
N-(3,4-dichlorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22431284
N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347101
N-(4-chloro-3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347852
N-(3-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347854
N-(3-chlorophenyl)-2-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347999

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 53392798) is N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(Cl)cc2)n2nc(S(C)(=O)=O)nc2n1.
What is the InChIKey of N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OIGUXYXQZYWTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2S/c1-8-7-11(16-10-5-3-9(14)4-6-10)19-12(15-8)17-13(18-19)22(2,20)21/h3-7,16H,1-2H3.
What are the key properties of N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 337.79 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-methyl-2-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 53392798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).