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

C18H18N3O8P-2 — CID 59430049

IUPAC[5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(OP(=O)([O-])[O-])c1
InChIInChI=1S/C18H20N3O8P/c1-25-12-5-6-13(15(9-12)29-30(22,23)24)14-10-19-20-21(14)11-7-16(26-2)18(28-4)17(8-11)27-3/h5-10H,1-4H3,(H2,22,23,24)/p-2
InChIKeyCPAZEXXXMVXBMW-UHFFFAOYSA-L
MW435.33 g/mol
LogP1.18
Rot. Bonds8

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

[5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate (PubChem CID 59430049) has the molecular formula C18H18N3O8P-2 and a molecular weight of 435.33 g/mol. Its IUPAC name is [5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate.

Molecular Properties

Compound Name[5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate
PubChem CID59430049
Molecular FormulaC18H18N3O8P-2
Molecular Weight435.33 g/mol
Exact Mass435.08
IUPAC Name[5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(OP(=O)([O-])[O-])c1
InChIInChI=1S/C18H20N3O8P/c1-25-12-5-6-13(15(9-12)29-30(22,23)24)14-10-19-20-21(14)11-7-16(26-2)18(28-4)17(8-11)27-3/h5-10H,1-4H3,(H2,22,23,24)/p-2
InChIKeyCPAZEXXXMVXBMW-UHFFFAOYSA-L
XLogP1.18
TPSA140.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 173007607
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 59430247
5-(4-nitrosophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 88580137
[5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate
CID 58066611
ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate
CID 58987633
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate
CID 59430037
1-(2,3,5-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole
CID 59429985
1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole
CID 25067758
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate
CID 59430038
N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]acetamide
CID 59430003
[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine
CID 56772111
2-[4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 70864213

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate?
The IUPAC name of [5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate (CID 59430049) is [5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate.
What is the SMILES notation for [5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate?
The canonical SMILES for [5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(OP(=O)([O-])[O-])c1.
What is the InChIKey of [5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate?
The InChIKey is CPAZEXXXMVXBMW-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H20N3O8P/c1-25-12-5-6-13(15(9-12)29-30(22,23)24)14-10-19-20-21(14)11-7-16(26-2)18(28-4)17(8-11)27-3/h5-10H,1-4H3,(H2,22,23,24)/p-2.
What are the key properties of [5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate?
[5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate has a molecular weight of 435.33 g/mol, XLogP of 1.18, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate is sourced from PubChem (CID 59430049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).