[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H17N5O5S — CID 25325632

IUPAC[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)O[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)nn12
InChIInChI=1S/C17H17N5O5S/c1-10-8-9-18-17-19-15(20-22(10)17)16(24)27-11(2)14(23)12-4-6-13(7-5-12)21-28(3,25)26/h4-9,11,21H,1-3H3/t11-/m1/s1
InChIKeyTYGFUKOGCFZOGP-LLVKDONJSA-N
MW403.42 g/mol
LogP1.23
Rot. Bonds6

About [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 25325632) has the molecular formula C17H17N5O5S and a molecular weight of 403.42 g/mol. Its IUPAC name is [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID25325632
Molecular FormulaC17H17N5O5S
Molecular Weight403.42 g/mol
Exact Mass403.10
IUPAC Name[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)O[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)nn12
InChIInChI=1S/C17H17N5O5S/c1-10-8-9-18-17-19-15(20-22(10)17)16(24)27-11(2)14(23)12-4-6-13(7-5-12)21-28(3,25)26/h4-9,11,21H,1-3H3/t11-/m1/s1
InChIKeyTYGFUKOGCFZOGP-LLVKDONJSA-N
XLogP1.23
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 35839797
[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 40815135
[1-(4-chloroanilino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 42974621
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18079298
[1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 42901037
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 46666462
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408025
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 18171371
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459441
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 18171311
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393236
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55419413

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 25325632) is [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)O[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)nn12.
What is the InChIKey of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is TYGFUKOGCFZOGP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17N5O5S/c1-10-8-9-18-17-19-15(20-22(10)17)16(24)27-11(2)14(23)12-4-6-13(7-5-12)21-28(3,25)26/h4-9,11,21H,1-3H3/t11-/m1/s1.
What are the key properties of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 403.42 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 25325632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).