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

C19H25N7O3S — CID 118470474

IUPAC3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2nn(C)nc2C)n1
InChIInChI=1S/C19H25N7O3S/c1-11-6-7-13(30(28,29)22-10-19(3,4)27)8-14(11)15-9-21-18(20)17(23-15)16-12(2)24-26(5)25-16/h6-9,22,27H,10H2,1-5H3,(H2,20,21)
InChIKeyGGTFXPVMZMFKFT-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.19
Rot. Bonds6

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

3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (PubChem CID 118470474) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
PubChem CID118470474
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC Name3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2nn(C)nc2C)n1
InChIInChI=1S/C19H25N7O3S/c1-11-6-7-13(30(28,29)22-10-19(3,4)27)8-14(11)15-9-21-18(20)17(23-15)16-12(2)24-26(5)25-16/h6-9,22,27H,10H2,1-5H3,(H2,20,21)
InChIKeyGGTFXPVMZMFKFT-UHFFFAOYSA-N
XLogP1.19
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (CID 118470474) is 3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2nn(C)nc2C)n1.
What is the InChIKey of 3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is GGTFXPVMZMFKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-11-6-7-13(30(28,29)22-10-19(3,4)27)8-14(11)15-9-21-18(20)17(23-15)16-12(2)24-26(5)25-16/h6-9,22,27H,10H2,1-5H3,(H2,20,21).
What are the key properties of 3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 431.52 g/mol, XLogP of 1.19, 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-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).