2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide

C5H8N3O3P — CID 54113757

IUPAC2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide
SMILESO=P1(O)CCC(c2ncn[nH]2)O1
InChIInChI=1S/C5H8N3O3P/c9-12(10)2-1-4(11-12)5-6-3-7-8-5/h3-4H,1-2H2,(H,9,10)(H,6,7,8)
InChIKeyNIXATEAOZHMUGL-UHFFFAOYSA-N
MW189.11 g/mol
LogP0.45
Rot. Bonds1

About 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide

2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide (PubChem CID 54113757) has the molecular formula C5H8N3O3P and a molecular weight of 189.11 g/mol. Its IUPAC name is 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide.

Molecular Properties

Compound Name2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide
PubChem CID54113757
Molecular FormulaC5H8N3O3P
Molecular Weight189.11 g/mol
Exact Mass189.03
IUPAC Name2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide
SMILESO=P1(O)CCC(c2ncn[nH]2)O1
InChIInChI=1S/C5H8N3O3P/c9-12(10)2-1-4(11-12)5-6-3-7-8-5/h3-4H,1-2H2,(H,9,10)(H,6,7,8)
InChIKeyNIXATEAOZHMUGL-UHFFFAOYSA-N
XLogP0.45
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.11
LogP ≤ 50.45
H-Bond Donors ≤ 52
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 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide?
The IUPAC name of 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide (CID 54113757) is 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide.
What is the SMILES notation for 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide?
The canonical SMILES for 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide is O=P1(O)CCC(c2ncn[nH]2)O1.
What is the InChIKey of 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide?
The InChIKey is NIXATEAOZHMUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N3O3P/c9-12(10)2-1-4(11-12)5-6-3-7-8-5/h3-4H,1-2H2,(H,9,10)(H,6,7,8).
What are the key properties of 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide?
2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide has a molecular weight of 189.11 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(1H-1,2,4-triazol-5-yl)-1,2λ5-oxaphospholane 2-oxide is sourced from PubChem (CID 54113757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).