[2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate

C20H19N5O5S — CID 56847517

IUPAC[2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate
SMILESCOc1cc(Nc2nc3c(-c4ccccc4OS(C)(=O)=O)nccn3n2)cc(OC)c1
InChIInChI=1S/C20H19N5O5S/c1-28-14-10-13(11-15(12-14)29-2)22-20-23-19-18(21-8-9-25(19)24-20)16-6-4-5-7-17(16)30-31(3,26)27/h4-12H,1-3H3,(H,22,24)
InChIKeyCDUKRJPTRUSMGM-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.89
Rot. Bonds7

About [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate

[2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate (PubChem CID 56847517) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate
PubChem CID56847517
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC Name[2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate
SMILESCOc1cc(Nc2nc3c(-c4ccccc4OS(C)(=O)=O)nccn3n2)cc(OC)c1
InChIInChI=1S/C20H19N5O5S/c1-28-14-10-13(11-15(12-14)29-2)22-20-23-19-18(21-8-9-25(19)24-20)16-6-4-5-7-17(16)30-31(3,26)27/h4-12H,1-3H3,(H,22,24)
InChIKeyCDUKRJPTRUSMGM-UHFFFAOYSA-N
XLogP2.89
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate?
The IUPAC name of [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate (CID 56847517) is [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate?
The canonical SMILES for [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate is COc1cc(Nc2nc3c(-c4ccccc4OS(C)(=O)=O)nccn3n2)cc(OC)c1.
What is the InChIKey of [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate?
The InChIKey is CDUKRJPTRUSMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-28-14-10-13(11-15(12-14)29-2)22-20-23-19-18(21-8-9-25(19)24-20)16-6-4-5-7-17(16)30-31(3,26)27/h4-12H,1-3H3,(H,22,24).
What are the key properties of [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate?
[2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate has a molecular weight of 441.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]phenyl] methanesulfonate is sourced from PubChem (CID 56847517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).