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

C18H21N3NaO8P — CID 173007607

IUPACsodium;hydride;[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.[H-].[Na+]
InChIInChI=1S/C18H20N3O8P.Na.H/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);;/q;+1;-1
InChIKeyCGBNBKKDHCKZNZ-UHFFFAOYSA-N
MW461.34 g/mol
LogP-0.44
Rot. Bonds8

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

sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate (PubChem CID 173007607) has the molecular formula C18H21N3NaO8P and a molecular weight of 461.34 g/mol. Its IUPAC name is sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Namesodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
PubChem CID173007607
Molecular FormulaC18H21N3NaO8P
Molecular Weight461.34 g/mol
Exact Mass461.10
IUPAC Namesodium;hydride;[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.[H-].[Na+]
InChIInChI=1S/C18H20N3O8P.Na.H/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);;/q;+1;-1
InChIKeyCGBNBKKDHCKZNZ-UHFFFAOYSA-N
XLogP-0.44
TPSA134.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate?
The IUPAC name of sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate (CID 173007607) is sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for sodium;hydride;[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.[H-].[Na+].
What is the InChIKey of sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate?
The InChIKey is CGBNBKKDHCKZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O8P.Na.H/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);;/q;+1;-1.
What are the key properties of sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate?
sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate has a molecular weight of 461.34 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 173007607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).