N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

C11H12BrN7O3S — CID 19768919

IUPACN-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
SMILESCCOc1nccc2nc(S(=O)(=O)Nc3nn(C)cc3Br)nn12
InChIInChI=1S/C11H12BrN7O3S/c1-3-22-11-13-5-4-8-14-10(16-19(8)11)23(20,21)17-9-7(12)6-18(2)15-9/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyXJZMQOLREWSSLD-UHFFFAOYSA-N
MW402.23 g/mol
LogP0.82
Rot. Bonds5

About N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide (PubChem CID 19768919) has the molecular formula C11H12BrN7O3S and a molecular weight of 402.23 g/mol. Its IUPAC name is N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
PubChem CID19768919
Molecular FormulaC11H12BrN7O3S
Molecular Weight402.23 g/mol
Exact Mass400.99
IUPAC NameN-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
SMILESCCOc1nccc2nc(S(=O)(=O)Nc3nn(C)cc3Br)nn12
InChIInChI=1S/C11H12BrN7O3S/c1-3-22-11-13-5-4-8-14-10(16-19(8)11)23(20,21)17-9-7(12)6-18(2)15-9/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyXJZMQOLREWSSLD-UHFFFAOYSA-N
XLogP0.82
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?
The IUPAC name of N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide (CID 19768919) is N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide.
What is the SMILES notation for N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?
The canonical SMILES for N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide is CCOc1nccc2nc(S(=O)(=O)Nc3nn(C)cc3Br)nn12.
What is the InChIKey of N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?
The InChIKey is XJZMQOLREWSSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN7O3S/c1-3-22-11-13-5-4-8-14-10(16-19(8)11)23(20,21)17-9-7(12)6-18(2)15-9/h4-6H,3H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?
N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide has a molecular weight of 402.23 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methylpyrazol-3-yl)-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide is sourced from PubChem (CID 19768919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).