ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate

C8H9ClN4O3S — CID 19989223

IUPACethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate
SMILESCCOS(=O)(=O)c1nc2nc(C)cc(Cl)n2n1
InChIInChI=1S/C8H9ClN4O3S/c1-3-16-17(14,15)8-11-7-10-5(2)4-6(9)13(7)12-8/h4H,3H2,1-2H3
InChIKeyROFCWYZEAOEFAL-UHFFFAOYSA-N
MW276.71 g/mol
LogP0.81
Rot. Bonds3

About ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate

ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate (PubChem CID 19989223) has the molecular formula C8H9ClN4O3S and a molecular weight of 276.71 g/mol. Its IUPAC name is ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate.

Molecular Properties

Compound Nameethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate
PubChem CID19989223
Molecular FormulaC8H9ClN4O3S
Molecular Weight276.71 g/mol
Exact Mass276.01
IUPAC Nameethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate
SMILESCCOS(=O)(=O)c1nc2nc(C)cc(Cl)n2n1
InChIInChI=1S/C8H9ClN4O3S/c1-3-16-17(14,15)8-11-7-10-5(2)4-6(9)13(7)12-8/h4H,3H2,1-2H3
InChIKeyROFCWYZEAOEFAL-UHFFFAOYSA-N
XLogP0.81
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.71
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7-Chloro-2,5-dimethyl-(1,2,4)triazolo(1,5-a)pyrimidine
CID 15575744
7-Chloro-5-methyl-2-propyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 6625149
7-Chloro-2-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 83096542
5-Fluoromethyl-7-chloro-1,2,4-triazolo[1,5-a]pyrimidine-2-sulfonyl chloride
CID 14623472
7-Chloro-5-methyl-2-(methylthio)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 10512843
7-Chloro-5-(difluoromethyl)-2-methoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 83096633
7-Chloro-2-ethoxy-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 104818854
7-Chloro-5-(difluoromethyl)-2-ethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 104818862
2-Chlorosulfonyl-5-methoxy-7-methyl[1,2,4]triazolo[1,5-c]pyrimidine
CID 15003653
5-Ethoxy-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonyl chloride
CID 15003654
7-Chloro-2-methoxymethyl-5-methyl-s-triazolo[1,5-a]pyrimidine
CID 15672756
7-Chloro-2-chlorosulfonyl-5-methyl-s-triazolo[1,5-a]pyrimidine
CID 19989233

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate?
The IUPAC name of ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate (CID 19989223) is ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate.
What is the SMILES notation for ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate?
The canonical SMILES for ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate is CCOS(=O)(=O)c1nc2nc(C)cc(Cl)n2n1.
What is the InChIKey of ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate?
The InChIKey is ROFCWYZEAOEFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O3S/c1-3-16-17(14,15)8-11-7-10-5(2)4-6(9)13(7)12-8/h4H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate?
ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate has a molecular weight of 276.71 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonate is sourced from PubChem (CID 19989223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).