[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate

C18H19N3O8S — CID 59430038

IUPAC[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)O
InChIInChI=1S/C18H19N3O8S/c1-25-14-6-5-11(7-15(14)29-30(22,23)24)13-10-19-20-21(13)12-8-16(26-2)18(28-4)17(9-12)27-3/h5-10H,1-4H3,(H,22,23,24)
InChIKeyXDHZLOBQYRWBAY-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.15
Rot. Bonds8

About [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate

[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate (PubChem CID 59430038) has the molecular formula C18H19N3O8S and a molecular weight of 437.43 g/mol. Its IUPAC name is [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate
PubChem CID59430038
Molecular FormulaC18H19N3O8S
Molecular Weight437.43 g/mol
Exact Mass437.09
IUPAC Name[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)O
InChIInChI=1S/C18H19N3O8S/c1-25-14-6-5-11(7-15(14)29-30(22,23)24)13-10-19-20-21(13)12-8-16(26-2)18(28-4)17(9-12)27-3/h5-10H,1-4H3,(H,22,23,24)
InChIKeyXDHZLOBQYRWBAY-UHFFFAOYSA-N
XLogP2.15
TPSA131.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate?
The IUPAC name of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate (CID 59430038) is [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)O.
What is the InChIKey of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate?
The InChIKey is XDHZLOBQYRWBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O8S/c1-25-14-6-5-11(7-15(14)29-30(22,23)24)13-10-19-20-21(13)12-8-16(26-2)18(28-4)17(9-12)27-3/h5-10H,1-4H3,(H,22,23,24).
What are the key properties of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate?
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate has a molecular weight of 437.43 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 59430038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).