[(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid

C9H12FN4O5P — CID 146511243

IUPAC[(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid
SMILESNC(=O)c1ncn([C@H]2CC/C(=C\OP(=O)(O)CF)O2)n1
InChIInChI=1S/C9H12FN4O5P/c10-4-20(16,17)18-3-6-1-2-7(19-6)14-5-12-9(13-14)8(11)15/h3,5,7H,1-2,4H2,(H2,11,15)(H,16,17)/b6-3+/t7-/m1/s1
InChIKeyPEPUHTFRLJWPRV-XUTFHDRNSA-N
MW306.19 g/mol
LogP0.66
Rot. Bonds5

About [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid

[(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid (PubChem CID 146511243) has the molecular formula C9H12FN4O5P and a molecular weight of 306.19 g/mol. Its IUPAC name is [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid.

Molecular Properties

Compound Name[(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid
PubChem CID146511243
Molecular FormulaC9H12FN4O5P
Molecular Weight306.19 g/mol
Exact Mass306.05
IUPAC Name[(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid
SMILESNC(=O)c1ncn([C@H]2CC/C(=C\OP(=O)(O)CF)O2)n1
InChIInChI=1S/C9H12FN4O5P/c10-4-20(16,17)18-3-6-1-2-7(19-6)14-5-12-9(13-14)8(11)15/h3,5,7H,1-2,4H2,(H2,11,15)(H,16,17)/b6-3+/t7-/m1/s1
InChIKeyPEPUHTFRLJWPRV-XUTFHDRNSA-N
XLogP0.66
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid?
The IUPAC name of [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid (CID 146511243) is [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid.
What is the SMILES notation for [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid?
The canonical SMILES for [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid is NC(=O)c1ncn([C@H]2CC/C(=C\OP(=O)(O)CF)O2)n1.
What is the InChIKey of [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid?
The InChIKey is PEPUHTFRLJWPRV-XUTFHDRNSA-N. The full InChI is InChI=1S/C9H12FN4O5P/c10-4-20(16,17)18-3-6-1-2-7(19-6)14-5-12-9(13-14)8(11)15/h3,5,7H,1-2,4H2,(H2,11,15)(H,16,17)/b6-3+/t7-/m1/s1.
What are the key properties of [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid?
[(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid has a molecular weight of 306.19 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-ylidene]methoxy]-(fluoromethyl)phosphinic acid is sourced from PubChem (CID 146511243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).