[1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid

C10H13N3O7P2 — CID 162666497

IUPAC[1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(Cn1nncc1-c1ccccc1)P(=O)(O)O
InChIInChI=1S/C10H13N3O7P2/c14-10(21(15,16)17,22(18,19)20)7-13-9(6-11-12-13)8-4-2-1-3-5-8/h1-6,14H,7H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyHTKZARMAYTYQKZ-UHFFFAOYSA-N
MW349.18 g/mol
LogP-0.05
Rot. Bonds5

About [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 162666497) has the molecular formula C10H13N3O7P2 and a molecular weight of 349.18 g/mol. Its IUPAC name is [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID162666497
Molecular FormulaC10H13N3O7P2
Molecular Weight349.18 g/mol
Exact Mass349.02
IUPAC Name[1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(Cn1nncc1-c1ccccc1)P(=O)(O)O
InChIInChI=1S/C10H13N3O7P2/c14-10(21(15,16)17,22(18,19)20)7-13-9(6-11-12-13)8-4-2-1-3-5-8/h1-6,14H,7H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyHTKZARMAYTYQKZ-UHFFFAOYSA-N
XLogP-0.05
TPSA166.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid (CID 162666497) is [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(O)(Cn1nncc1-c1ccccc1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is HTKZARMAYTYQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O7P2/c14-10(21(15,16)17,22(18,19)20)7-13-9(6-11-12-13)8-4-2-1-3-5-8/h1-6,14H,7H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 349.18 g/mol, XLogP of -0.05, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 162666497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).