[3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H19N5O4S — CID 43065231

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cnc2ncnn12
InChIInChI=1S/C17H19N5O4S/c1-4-15-14(9-18-17-19-11-20-22(15)17)16(23)26-10-12-6-5-7-13(8-12)27(24,25)21(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyYYYYLAAQLHREML-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.29
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 43065231) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID43065231
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cnc2ncnn12
InChIInChI=1S/C17H19N5O4S/c1-4-15-14(9-18-17-19-11-20-22(15)17)16(23)26-10-12-6-5-7-13(8-12)27(24,25)21(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyYYYYLAAQLHREML-UHFFFAOYSA-N
XLogP1.29
TPSA106.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
[2-oxo-2-(2-phenylethylamino)ethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065180
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55704871
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55704932
(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4834337
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065199
[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2508289
[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2128174
3-[(3-aminophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 61034603

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 43065231) is [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cnc2ncnn12.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is YYYYLAAQLHREML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-4-15-14(9-18-17-19-11-20-22(15)17)16(23)26-10-12-6-5-7-13(8-12)27(24,25)21(2)3/h5-9,11H,4,10H2,1-3H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 43065231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).