[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid

C5H10N3O4P — CID 10058842

IUPAC[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
SMILESO=P(O)(O)CCC(O)c1ncn[nH]1
InChIInChI=1S/C5H10N3O4P/c9-4(1-2-13(10,11)12)5-6-3-7-8-5/h3-4,9H,1-2H2,(H,6,7,8)(H2,10,11,12)
InChIKeyVTQKUPVDPMPYQV-UHFFFAOYSA-N
MW207.13 g/mol
LogP-0.59
Rot. Bonds4

About [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid

[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid (PubChem CID 10058842) has the molecular formula C5H10N3O4P and a molecular weight of 207.13 g/mol. Its IUPAC name is [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid.

Molecular Properties

Compound Name[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
PubChem CID10058842
Molecular FormulaC5H10N3O4P
Molecular Weight207.13 g/mol
Exact Mass207.04
IUPAC Name[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
SMILESO=P(O)(O)CCC(O)c1ncn[nH]1
InChIInChI=1S/C5H10N3O4P/c9-4(1-2-13(10,11)12)5-6-3-7-8-5/h3-4,9H,1-2H2,(H,6,7,8)(H2,10,11,12)
InChIKeyVTQKUPVDPMPYQV-UHFFFAOYSA-N
XLogP-0.59
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.13
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The IUPAC name of [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid (CID 10058842) is [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid.
What is the SMILES notation for [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The canonical SMILES for [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid is O=P(O)(O)CCC(O)c1ncn[nH]1.
What is the InChIKey of [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The InChIKey is VTQKUPVDPMPYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3O4P/c9-4(1-2-13(10,11)12)5-6-3-7-8-5/h3-4,9H,1-2H2,(H,6,7,8)(H2,10,11,12).
What are the key properties of [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid has a molecular weight of 207.13 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid is sourced from PubChem (CID 10058842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).