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

C18H20N3O8P — CID 59430247

IUPAC[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C18H20N3O8P/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,(H2,22,23,24)
InChIKeyWLXLSPSAYWXKKR-UHFFFAOYSA-N
MW437.35 g/mol
LogP2.44
Rot. Bonds8

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

[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate (PubChem CID 59430247) has the molecular formula C18H20N3O8P and a molecular weight of 437.35 g/mol. Its IUPAC name is [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
PubChem CID59430247
Molecular FormulaC18H20N3O8P
Molecular Weight437.35 g/mol
Exact Mass437.10
IUPAC Name[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C18H20N3O8P/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,(H2,22,23,24)
InChIKeyWLXLSPSAYWXKKR-UHFFFAOYSA-N
XLogP2.44
TPSA134.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
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] hydrogen sulfate
CID 59430038
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate
CID 59430037
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-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
[5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate
CID 59430049
4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 59430164
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 [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate (CID 59430247) is [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.
What is the InChIKey of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate?
The InChIKey is WLXLSPSAYWXKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O8P/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,(H2,22,23,24).
What are the key properties of [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate?
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate has a molecular weight of 437.35 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 59430247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).