[2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C21H27N4O5P — CID 118716183

IUPAC[2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C21H27N4O5P/c1-2-16-5-9-19(10-6-16)25-13-20(23-24-25)18-7-3-17(4-8-18)11-12-21(22,14-26)15-30-31(27,28)29/h3-10,13,26H,2,11-12,14-15,22H2,1H3,(H2,27,28,29)
InChIKeyHWWXHJZEJUIBPR-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.23
Rot. Bonds10

About [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 118716183) has the molecular formula C21H27N4O5P and a molecular weight of 446.44 g/mol. Its IUPAC name is [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID118716183
Molecular FormulaC21H27N4O5P
Molecular Weight446.44 g/mol
Exact Mass446.17
IUPAC Name[2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C21H27N4O5P/c1-2-16-5-9-19(10-6-16)25-13-20(23-24-25)18-7-3-17(4-8-18)11-12-21(22,14-26)15-30-31(27,28)29/h3-10,13,26H,2,11-12,14-15,22H2,1H3,(H2,27,28,29)
InChIKeyHWWXHJZEJUIBPR-UHFFFAOYSA-N
XLogP2.23
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 118716183) is [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is CCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1.
What is the InChIKey of [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is HWWXHJZEJUIBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4O5P/c1-2-16-5-9-19(10-6-16)25-13-20(23-24-25)18-7-3-17(4-8-18)11-12-21(22,14-26)15-30-31(27,28)29/h3-10,13,26H,2,11-12,14-15,22H2,1H3,(H2,27,28,29).
What are the key properties of [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 446.44 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 118716183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).