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

C18H21N3NaO8P — CID 173007649

IUPACsodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)c(OP(=O)(O)O)c1.[H-].[Na+]
InChIInChI=1S/C18H20N3O8P.Na.H/c1-25-11-5-6-12(13(9-11)29-30(22,23)24)17-16(19-21-20-17)10-7-14(26-2)18(28-4)15(8-10)27-3;;/h5-9H,1-4H3,(H,19,20,21)(H2,22,23,24);;/q;+1;-1
InChIKeyRYNYYKVGFQFMFQ-UHFFFAOYSA-N
MW461.34 g/mol
LogP-0.24
Rot. Bonds8

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

sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate (PubChem CID 173007649) has the molecular formula C18H21N3NaO8P and a molecular weight of 461.34 g/mol. Its IUPAC name is sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Namesodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
PubChem CID173007649
Molecular FormulaC18H21N3NaO8P
Molecular Weight461.34 g/mol
Exact Mass461.10
IUPAC Namesodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)c(OP(=O)(O)O)c1.[H-].[Na+]
InChIInChI=1S/C18H20N3O8P.Na.H/c1-25-11-5-6-12(13(9-11)29-30(22,23)24)17-16(19-21-20-17)10-7-14(26-2)18(28-4)15(8-10)27-3;;/h5-9H,1-4H3,(H,19,20,21)(H2,22,23,24);;/q;+1;-1
InChIKeyRYNYYKVGFQFMFQ-UHFFFAOYSA-N
XLogP-0.24
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 66678658
4-[4-(4-methoxyphenyl)phenyl]-5-(3,4,5-trimethoxyphenyl)-2H-triazole
CID 59430230
sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate
CID 66678861
sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate
CID 173032615
4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine
CID 54612886
1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]ethanone
CID 59430178
(2-amino-5-methoxyphenyl) dihydrogen phosphate
CID 123556762
[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate
CID 58178345
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
4-(4-ethoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole
CID 59430225
2-methoxyethyl N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamate
CID 59430320
1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole
CID 59430243

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate?
The IUPAC name of sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate (CID 173007649) is sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate is COc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)c(OP(=O)(O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate?
The InChIKey is RYNYYKVGFQFMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O8P.Na.H/c1-25-11-5-6-12(13(9-11)29-30(22,23)24)17-16(19-21-20-17)10-7-14(26-2)18(28-4)15(8-10)27-3;;/h5-9H,1-4H3,(H,19,20,21)(H2,22,23,24);;/q;+1;-1.
What are the key properties of sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate?
sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate has a molecular weight of 461.34 g/mol, XLogP of -0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 173007649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).