[azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium

C17H20N5O7PS+2 — CID 163609797

IUPAC[azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium
SMILESCOc1cc(-n2nncc2-c2ccc(SC)c(OP(=O)(O[NH3+])O[NH3+])c2)cc2c1OCO2
InChIInChI=1S/C17H20N5O7PS/c1-24-14-6-11(7-15-17(14)26-9-25-15)22-12(8-20-21-22)10-3-4-16(31-2)13(5-10)27-30(23,28-18)29-19/h3-8H,9H2,1-2,18-19H3/q+2
InChIKeyHEXWQLAYTWWWRW-UHFFFAOYSA-N
MW469.42 g/mol
LogP1.23
Rot. Bonds8

About [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium

[azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium (PubChem CID 163609797) has the molecular formula C17H20N5O7PS+2 and a molecular weight of 469.42 g/mol. Its IUPAC name is [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium.

Molecular Properties

Compound Name[azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium
PubChem CID163609797
Molecular FormulaC17H20N5O7PS+2
Molecular Weight469.42 g/mol
Exact Mass469.08
IUPAC Name[azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium
SMILESCOc1cc(-n2nncc2-c2ccc(SC)c(OP(=O)(O[NH3+])O[NH3+])c2)cc2c1OCO2
InChIInChI=1S/C17H20N5O7PS/c1-24-14-6-11(7-15-17(14)26-9-25-15)22-12(8-20-21-22)10-3-4-16(31-2)13(5-10)27-30(23,28-18)29-19/h3-8H,9H2,1-2,18-19H3/q+2
InChIKeyHEXWQLAYTWWWRW-UHFFFAOYSA-N
XLogP1.23
TPSA158.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate
CID 58066611
sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 173007607
2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one
CID 175857214
2-[4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 70864213
ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate
CID 58987633
5-(2,3-dihydro-1-benzofuran-6-yl)-1-(3-methoxy-4,5-dimethylphenyl)triazole
CID 58066497
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate
CID 59430038
disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
CID 157462411
disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
CID 159665485
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
disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
CID 159512371

Frequently Asked Questions

What is the IUPAC name of [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium?
The IUPAC name of [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium (CID 163609797) is [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium.
What is the SMILES notation for [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium?
The canonical SMILES for [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium is COc1cc(-n2nncc2-c2ccc(SC)c(OP(=O)(O[NH3+])O[NH3+])c2)cc2c1OCO2.
What is the InChIKey of [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium?
The InChIKey is HEXWQLAYTWWWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N5O7PS/c1-24-14-6-11(7-15-17(14)26-9-25-15)22-12(8-20-21-22)10-3-4-16(31-2)13(5-10)27-30(23,28-18)29-19/h3-8H,9H2,1-2,18-19H3/q+2.
What are the key properties of [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium?
[azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium has a molecular weight of 469.42 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium is sourced from PubChem (CID 163609797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).