3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide

C18H23N7O2S — CID 126570064

IUPAC3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(C)C)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C18H23N7O2S/c1-11(2)13(4)24-28(26,27)14-6-5-12(3)15(7-14)16-8-21-17(19)18(23-16)25-10-20-9-22-25/h5-11,13,24H,1-4H3,(H2,19,21)
InChIKeyGIYSFVSRFIWBFR-UHFFFAOYSA-N
MW401.50 g/mol
LogP1.94
Rot. Bonds6

About 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide

3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 126570064) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
PubChem CID126570064
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(C)C)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C18H23N7O2S/c1-11(2)13(4)24-28(26,27)14-6-5-12(3)15(7-14)16-8-21-17(19)18(23-16)25-10-20-9-22-25/h5-11,13,24H,1-4H3,(H2,19,21)
InChIKeyGIYSFVSRFIWBFR-UHFFFAOYSA-N
XLogP1.94
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.94
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]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (CID 126570064) is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)C(C)C)cc1-c1cnc(N)c(-n2cncn2)n1.
What is the InChIKey of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is GIYSFVSRFIWBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-11(2)13(4)24-28(26,27)14-6-5-12(3)15(7-14)16-8-21-17(19)18(23-16)25-10-20-9-22-25/h5-11,13,24H,1-4H3,(H2,19,21).
What are the key properties of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 401.50 g/mol, XLogP of 1.94, 6 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]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 126570064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).