[3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H19N5O4S — CID 2572927

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)nc2n1
InChIInChI=1S/C17H19N5O4S/c1-11-8-12(2)22-17(18-11)19-15(20-22)16(23)26-10-13-6-5-7-14(9-13)27(24,25)21(3)4/h5-9H,10H2,1-4H3
InChIKeyWQEZZCVLCFWYRD-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.35
Rot. Bonds5

About [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2572927) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2572927
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)nc2n1
InChIInChI=1S/C17H19N5O4S/c1-11-8-12(2)22-17(18-11)19-15(20-22)16(23)26-10-13-6-5-7-14(9-13)27(24,25)21(3)4/h5-9H,10H2,1-4H3
InChIKeyWQEZZCVLCFWYRD-UHFFFAOYSA-N
XLogP1.35
TPSA106.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2572927) is [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)nc2n1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WQEZZCVLCFWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-11-8-12(2)22-17(18-11)19-15(20-22)16(23)26-10-13-6-5-7-14(9-13)27(24,25)21(3)4/h5-9H,10H2,1-4H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2572927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).