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

C22H29N4O5P — CID 118716137

IUPAC[2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCc1ccc(Cn2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C22H29N4O5P/c1-2-17-3-5-19(6-4-17)13-26-14-21(24-25-26)20-9-7-18(8-10-20)11-12-22(23,15-27)16-31-32(28,29)30/h3-10,14,27H,2,11-13,15-16,23H2,1H3,(H2,28,29,30)
InChIKeyZRIRUJHVTQMQLQ-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.29
Rot. Bonds11

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

[2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 118716137) has the molecular formula C22H29N4O5P and a molecular weight of 460.47 g/mol. Its IUPAC name is [2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID118716137
Molecular FormulaC22H29N4O5P
Molecular Weight460.47 g/mol
Exact Mass460.19
IUPAC Name[2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCc1ccc(Cn2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C22H29N4O5P/c1-2-17-3-5-19(6-4-17)13-26-14-21(24-25-26)20-9-7-18(8-10-20)11-12-22(23,15-27)16-31-32(28,29)30/h3-10,14,27H,2,11-13,15-16,23H2,1H3,(H2,28,29,30)
InChIKeyZRIRUJHVTQMQLQ-UHFFFAOYSA-N
XLogP2.29
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.29
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)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 118716137) is [2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is CCc1ccc(Cn2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1.
What is the InChIKey of [2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is ZRIRUJHVTQMQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N4O5P/c1-2-17-3-5-19(6-4-17)13-26-14-21(24-25-26)20-9-7-18(8-10-20)11-12-22(23,15-27)16-31-32(28,29)30/h3-10,14,27H,2,11-13,15-16,23H2,1H3,(H2,28,29,30).
What are the key properties of [2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 460.47 g/mol, XLogP of 2.29, 11 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)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 118716137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).