1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid

C4H8N3O4P — CID 54085779

IUPAC1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid
SMILESO=P(O)(O)COCc1ncn[nH]1
InChIInChI=1S/C4H8N3O4P/c8-12(9,10)3-11-1-4-5-2-6-7-4/h2H,1,3H2,(H,5,6,7)(H2,8,9,10)
InChIKeyMQIUTMHWHYJICJ-UHFFFAOYSA-N
MW193.10 g/mol
LogP-0.54
Rot. Bonds4

About 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid

1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid (PubChem CID 54085779) has the molecular formula C4H8N3O4P and a molecular weight of 193.10 g/mol. Its IUPAC name is 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid.

Molecular Properties

Compound Name1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid
PubChem CID54085779
Molecular FormulaC4H8N3O4P
Molecular Weight193.10 g/mol
Exact Mass193.03
IUPAC Name1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid
SMILESO=P(O)(O)COCc1ncn[nH]1
InChIInChI=1S/C4H8N3O4P/c8-12(9,10)3-11-1-4-5-2-6-7-4/h2H,1,3H2,(H,5,6,7)(H2,8,9,10)
InChIKeyMQIUTMHWHYJICJ-UHFFFAOYSA-N
XLogP-0.54
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.10
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-oxo-(1H-1,2,4-triazol-5-ylmethoxy)phosphanium
CID 70645510
N-ethyl-2-(1H-1,2,4-triazol-5-ylmethoxy)acetamide
CID 54369226
pyrimidin-2-ylmethoxymethylphosphonic acid
CID 21469983
5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1H-1,2,4-triazole
CID 146231454
1,3-thiazol-4-ylmethoxymethylphosphonic acid
CID 22280493
5-(2-methoxyethyl)-1H-1,2,4-triazole
CID 58490953
tert-butyl-dimethyl-(1H-1,2,4-triazol-5-ylmethoxy)silane
CID 10242322
3-(1H-1,2,4-triazol-5-yl)prop-1-en-2-ol
CID 67831911
[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54104508
2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 63678962
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
[3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54210776

Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid?
The IUPAC name of 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid (CID 54085779) is 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid.
What is the SMILES notation for 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid?
The canonical SMILES for 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid is O=P(O)(O)COCc1ncn[nH]1.
What is the InChIKey of 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid?
The InChIKey is MQIUTMHWHYJICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N3O4P/c8-12(9,10)3-11-1-4-5-2-6-7-4/h2H,1,3H2,(H,5,6,7)(H2,8,9,10).
What are the key properties of 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid?
1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid has a molecular weight of 193.10 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid is sourced from PubChem (CID 54085779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).