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

C20H22N5O5P — CID 118716186

IUPAC[2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESN#Cc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C20H22N5O5P/c21-11-16-3-7-18(8-4-16)25-12-19(23-24-25)17-5-1-15(2-6-17)9-10-20(22,13-26)14-30-31(27,28)29/h1-8,12,26H,9-10,13-14,22H2,(H2,27,28,29)
InChIKeyTZDQEGVTJRNBPL-UHFFFAOYSA-N
MW443.40 g/mol
LogP1.54
Rot. Bonds9

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

[2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 118716186) has the molecular formula C20H22N5O5P and a molecular weight of 443.40 g/mol. Its IUPAC name is [2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID118716186
Molecular FormulaC20H22N5O5P
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name[2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESN#Cc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C20H22N5O5P/c21-11-16-3-7-18(8-4-16)25-12-19(23-24-25)17-5-1-15(2-6-17)9-10-20(22,13-26)14-30-31(27,28)29/h1-8,12,26H,9-10,13-14,22H2,(H2,27,28,29)
InChIKeyTZDQEGVTJRNBPL-UHFFFAOYSA-N
XLogP1.54
TPSA167.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 118716186) is [2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is N#Cc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1.
What is the InChIKey of [2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is TZDQEGVTJRNBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N5O5P/c21-11-16-3-7-18(8-4-16)25-12-19(23-24-25)17-5-1-15(2-6-17)9-10-20(22,13-26)14-30-31(27,28)29/h1-8,12,26H,9-10,13-14,22H2,(H2,27,28,29).
What are the key properties of [2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 443.40 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 118716186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).