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

C17H21N7O3S — CID 118470524

IUPAC3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C17H21N7O3S/c1-11-4-5-12(28(26,27)22-8-17(2,3)25)6-13(11)14-7-20-15(18)16(23-14)24-10-19-9-21-24/h4-7,9-10,22,25H,8H2,1-3H3,(H2,18,20)
InChIKeyVFXZUMKQCVPUBW-UHFFFAOYSA-N
MW403.47 g/mol
LogP0.66
Rot. Bonds6

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

3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (PubChem CID 118470524) has the molecular formula C17H21N7O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
PubChem CID118470524
Molecular FormulaC17H21N7O3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C17H21N7O3S/c1-11-4-5-12(28(26,27)22-8-17(2,3)25)6-13(11)14-7-20-15(18)16(23-14)24-10-19-9-21-24/h4-7,9-10,22,25H,8H2,1-3H3,(H2,18,20)
InChIKeyVFXZUMKQCVPUBW-UHFFFAOYSA-N
XLogP0.66
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide with MolForge

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Related Compounds

US10112926, Example 60
CID 118470060
US10112926, Example 4.4
CID 118470198
3-[5-amino-6-(2-methyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470300
US10112926, Example 61
CID 118470391
3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470474
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 126577433
N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide
CID 118711863
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164609660
3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164617956
3-[5-amino-6-(3-methylpyrazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164628355
US10112926, Example 81
CID 118470134
US10479795, Example 493
CID 132259682

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (CID 118470524) is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(C)O)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-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is VFXZUMKQCVPUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S/c1-11-4-5-12(28(26,27)22-8-17(2,3)25)6-13(11)14-7-20-15(18)16(23-14)24-10-19-9-21-24/h4-7,9-10,22,25H,8H2,1-3H3,(H2,18,20).
What are the key properties of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 403.47 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).