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

C19H22ClN4O5P — CID 118716180

IUPAC[2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O
InChIInChI=1S/C19H22ClN4O5P/c20-16-5-7-17(8-6-16)24-11-18(22-23-24)15-3-1-14(2-4-15)9-10-19(21,12-25)13-29-30(26,27)28/h1-8,11,25H,9-10,12-13,21H2,(H2,26,27,28)
InChIKeyLAFSMQLHDNOBNZ-UHFFFAOYSA-N
MW452.84 g/mol
LogP2.32
Rot. Bonds9

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

[2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 118716180) has the molecular formula C19H22ClN4O5P and a molecular weight of 452.84 g/mol. Its IUPAC name is [2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID118716180
Molecular FormulaC19H22ClN4O5P
Molecular Weight452.84 g/mol
Exact Mass452.10
IUPAC Name[2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O
InChIInChI=1S/C19H22ClN4O5P/c20-16-5-7-17(8-6-16)24-11-18(22-23-24)15-3-1-14(2-4-15)9-10-19(21,12-25)13-29-30(26,27)28/h1-8,11,25H,9-10,12-13,21H2,(H2,26,27,28)
InChIKeyLAFSMQLHDNOBNZ-UHFFFAOYSA-N
XLogP2.32
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 52.32
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-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 118716180) is [2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is LAFSMQLHDNOBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN4O5P/c20-16-5-7-17(8-6-16)24-11-18(22-23-24)15-3-1-14(2-4-15)9-10-19(21,12-25)13-29-30(26,27)28/h1-8,11,25H,9-10,12-13,21H2,(H2,26,27,28).
What are the key properties of [2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 452.84 g/mol, XLogP of 2.32, 9 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-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 118716180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).