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

C18H18N3O8S- — CID 59430037

IUPAC[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] 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)/p-1
InChIKeyXDHZLOBQYRWBAY-UHFFFAOYSA-M
MW436.42 g/mol
LogP1.81
Rot. Bonds8

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

[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate (PubChem CID 59430037) has the molecular formula C18H18N3O8S- and a molecular weight of 436.42 g/mol. Its IUPAC name is [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate.

Molecular Properties

Compound Name[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate
PubChem CID59430037
Molecular FormulaC18H18N3O8S-
Molecular Weight436.42 g/mol
Exact Mass436.08
IUPAC Name[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] 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)/p-1
InChIKeyXDHZLOBQYRWBAY-UHFFFAOYSA-M
XLogP1.81
TPSA134.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate
CID 59430038
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 59430247
sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 173007607
ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate
CID 58987633
N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]acetamide
CID 59430003
5-(4-nitrosophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 88580137
2-[4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 70864213
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]propanamide
CID 25030486
methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid
CID 87508063
2-amino-N-[5-[3-(3-hydroxy-4,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenyl]acetamide
CID 71218480
1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole
CID 25067758
4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 59430164

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate?
The IUPAC name of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate (CID 59430037) is [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate.
What is the SMILES notation for [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate?
The canonical SMILES for [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] 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] sulfate?
The InChIKey is XDHZLOBQYRWBAY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate?
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate has a molecular weight of 436.42 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate is sourced from PubChem (CID 59430037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).