3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide

C17H19N7O2S — CID 126570016

IUPAC3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC2)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C17H19N7O2S/c1-11-5-6-13(27(25,26)23-12-3-2-4-12)7-14(11)15-8-20-16(18)17(22-15)24-10-19-9-21-24/h5-10,12,23H,2-4H2,1H3,(H2,18,20)
InChIKeyCESCJQFEJFRXRD-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.45
Rot. Bonds5

About 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide

3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide (PubChem CID 126570016) has the molecular formula C17H19N7O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide
PubChem CID126570016
Molecular FormulaC17H19N7O2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC2)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C17H19N7O2S/c1-11-5-6-13(27(25,26)23-12-3-2-4-12)7-14(11)15-8-20-16(18)17(22-15)24-10-19-9-21-24/h5-10,12,23H,2-4H2,1H3,(H2,18,20)
InChIKeyCESCJQFEJFRXRD-UHFFFAOYSA-N
XLogP1.45
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide (CID 126570016) is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCC2)cc1-c1cnc(N)c(-n2cncn2)n1.
What is the InChIKey of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide?
The InChIKey is CESCJQFEJFRXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2S/c1-11-5-6-13(27(25,26)23-12-3-2-4-12)7-14(11)15-8-20-16(18)17(22-15)24-10-19-9-21-24/h5-10,12,23H,2-4H2,1H3,(H2,18,20).
What are the key properties of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide?
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide has a molecular weight of 385.45 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 126570016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).