[5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate

C18H18N3O5PS-2 — CID 58066611

IUPAC[5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate
SMILESCOc1cc(-n2nncc2-c2ccc(SC)c(OP(=O)([O-])[O-])c2)cc(C)c1C
InChIInChI=1S/C18H20N3O5PS/c1-11-7-14(9-16(25-3)12(11)2)21-15(10-19-20-21)13-5-6-18(28-4)17(8-13)26-27(22,23)24/h5-10H,1-4H3,(H2,22,23,24)/p-2
InChIKeyAKJAJPTUQJVRCZ-UHFFFAOYSA-L
MW419.40 g/mol
LogP2.49
Rot. Bonds6

About [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate

[5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate (PubChem CID 58066611) has the molecular formula C18H18N3O5PS-2 and a molecular weight of 419.40 g/mol. Its IUPAC name is [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate.

Molecular Properties

Compound Name[5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate
PubChem CID58066611
Molecular FormulaC18H18N3O5PS-2
Molecular Weight419.40 g/mol
Exact Mass419.07
IUPAC Name[5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate
SMILESCOc1cc(-n2nncc2-c2ccc(SC)c(OP(=O)([O-])[O-])c2)cc(C)c1C
InChIInChI=1S/C18H20N3O5PS/c1-11-7-14(9-16(25-3)12(11)2)21-15(10-19-20-21)13-5-6-18(28-4)17(8-13)26-27(22,23)24/h5-10H,1-4H3,(H2,22,23,24)/p-2
InChIKeyAKJAJPTUQJVRCZ-UHFFFAOYSA-L
XLogP2.49
TPSA112.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[azaniumyloxy-[5-[3-(7-methoxy-1,3-benzodioxol-5-yl)triazol-4-yl]-2-methylsulfanylphenoxy]phosphoryl]oxyazanium
CID 163609797
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-(2,3-dihydro-1-benzofuran-6-yl)-1-(3-methoxy-4,5-dimethylphenyl)triazole
CID 58066497
[5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate
CID 59430049
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate
CID 59430037
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
disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate
CID 162022952
5-(4-nitrosophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 88580137
N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]acetamide
CID 59430003
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]propanamide
CID 25030486

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate?
The IUPAC name of [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate (CID 58066611) is [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate.
What is the SMILES notation for [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate?
The canonical SMILES for [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate is COc1cc(-n2nncc2-c2ccc(SC)c(OP(=O)([O-])[O-])c2)cc(C)c1C.
What is the InChIKey of [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate?
The InChIKey is AKJAJPTUQJVRCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H20N3O5PS/c1-11-7-14(9-16(25-3)12(11)2)21-15(10-19-20-21)13-5-6-18(28-4)17(8-13)26-27(22,23)24/h5-10H,1-4H3,(H2,22,23,24)/p-2.
What are the key properties of [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate?
[5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate has a molecular weight of 419.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate is sourced from PubChem (CID 58066611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).