[2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid

C5H10N3O4P — CID 13209642

IUPAC[2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid
SMILESO=P(O)(O)CC(O)Cn1cncn1
InChIInChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)
InChIKeyZXKJPBBOMRHTCH-UHFFFAOYSA-N
MW207.13 g/mol
LogP-1.18
Rot. Bonds4

About [2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid

[2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid (PubChem CID 13209642) has the molecular formula C5H10N3O4P and a molecular weight of 207.13 g/mol. Its IUPAC name is [2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid.

Molecular Properties

Compound Name[2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid
PubChem CID13209642
Molecular FormulaC5H10N3O4P
Molecular Weight207.13 g/mol
Exact Mass207.04
IUPAC Name[2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid
SMILESO=P(O)(O)CC(O)Cn1cncn1
InChIInChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)
InChIKeyZXKJPBBOMRHTCH-UHFFFAOYSA-N
XLogP-1.18
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.13
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid?
The IUPAC name of [2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid (CID 13209642) is [2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid.
What is the SMILES notation for [2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid?
The canonical SMILES for [2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid is O=P(O)(O)CC(O)Cn1cncn1.
What is the InChIKey of [2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid?
The InChIKey is ZXKJPBBOMRHTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12).
What are the key properties of [2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid?
[2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid has a molecular weight of 207.13 g/mol, XLogP of -1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid is sourced from PubChem (CID 13209642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).