[(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid

C5H8N3O3P — CID 67571818

IUPAC[(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid
SMILESO=P(O)(O)C/C=C/c1ncn[nH]1
InChIInChI=1S/C5H8N3O3P/c9-12(10,11)3-1-2-5-6-4-7-8-5/h1-2,4H,3H2,(H,6,7,8)(H2,9,10,11)/b2-1+
InChIKeyBGJKOORRZIJOHT-OWOJBTEDSA-N
MW189.11 g/mol
LogP-0.00
Rot. Bonds3

About [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid

[(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid (PubChem CID 67571818) has the molecular formula C5H8N3O3P and a molecular weight of 189.11 g/mol. Its IUPAC name is [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid
PubChem CID67571818
Molecular FormulaC5H8N3O3P
Molecular Weight189.11 g/mol
Exact Mass189.03
IUPAC Name[(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid
SMILESO=P(O)(O)C/C=C/c1ncn[nH]1
InChIInChI=1S/C5H8N3O3P/c9-12(10,11)3-1-2-5-6-4-7-8-5/h1-2,4H,3H2,(H,6,7,8)(H2,9,10,11)/b2-1+
InChIKeyBGJKOORRZIJOHT-OWOJBTEDSA-N
XLogP-0.00
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.11
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid?
The IUPAC name of [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid (CID 67571818) is [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid is O=P(O)(O)C/C=C/c1ncn[nH]1.
What is the InChIKey of [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid?
The InChIKey is BGJKOORRZIJOHT-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H8N3O3P/c9-12(10,11)3-1-2-5-6-4-7-8-5/h1-2,4H,3H2,(H,6,7,8)(H2,9,10,11)/b2-1+.
What are the key properties of [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid?
[(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid has a molecular weight of 189.11 g/mol, XLogP of -0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid is sourced from PubChem (CID 67571818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).