[3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid

C13H17N4O5P — CID 71545889

IUPAC[3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid
SMILESCC(=O)N(O)CCC(n1cc(-c2ccccc2)nn1)P(=O)(O)O
InChIInChI=1S/C13H17N4O5P/c1-10(18)17(19)8-7-13(23(20,21)22)16-9-12(14-15-16)11-5-3-2-4-6-11/h2-6,9,13,19H,7-8H2,1H3,(H2,20,21,22)
InChIKeyVRKDCHBYCOOCNA-UHFFFAOYSA-N
MW340.28 g/mol
LogP1.25
Rot. Bonds6

About [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid

[3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid (PubChem CID 71545889) has the molecular formula C13H17N4O5P and a molecular weight of 340.28 g/mol. Its IUPAC name is [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid.

Molecular Properties

Compound Name[3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid
PubChem CID71545889
Molecular FormulaC13H17N4O5P
Molecular Weight340.28 g/mol
Exact Mass340.09
IUPAC Name[3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid
SMILESCC(=O)N(O)CCC(n1cc(-c2ccccc2)nn1)P(=O)(O)O
InChIInChI=1S/C13H17N4O5P/c1-10(18)17(19)8-7-13(23(20,21)22)16-9-12(14-15-16)11-5-3-2-4-6-11/h2-6,9,13,19H,7-8H2,1H3,(H2,20,21,22)
InChIKeyVRKDCHBYCOOCNA-UHFFFAOYSA-N
XLogP1.25
TPSA128.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid?
The IUPAC name of [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid (CID 71545889) is [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid.
What is the SMILES notation for [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid?
The canonical SMILES for [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid is CC(=O)N(O)CCC(n1cc(-c2ccccc2)nn1)P(=O)(O)O.
What is the InChIKey of [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid?
The InChIKey is VRKDCHBYCOOCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N4O5P/c1-10(18)17(19)8-7-13(23(20,21)22)16-9-12(14-15-16)11-5-3-2-4-6-11/h2-6,9,13,19H,7-8H2,1H3,(H2,20,21,22).
What are the key properties of [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid?
[3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid has a molecular weight of 340.28 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid is sourced from PubChem (CID 71545889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).