1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

C13H21F2N4O6P — CID 146511071

IUPAC1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCCOP(=O)(OCC)C(F)(F)C[C@@H]1C[C@@H](O)[C@H](n2cnc(C(N)=O)n2)O1
InChIInChI=1S/C13H21F2N4O6P/c1-3-23-26(22,24-4-2)13(14,15)6-8-5-9(20)12(25-8)19-7-17-11(18-19)10(16)21/h7-9,12,20H,3-6H2,1-2H3,(H2,16,21)/t8-,9+,12+/m0/s1
InChIKeyXFCTZYZUUMKLPW-YGOYTEALSA-N
MW398.30 g/mol
LogP1.27
Rot. Bonds9

About 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 146511071) has the molecular formula C13H21F2N4O6P and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID146511071
Molecular FormulaC13H21F2N4O6P
Molecular Weight398.30 g/mol
Exact Mass398.12
IUPAC Name1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCCOP(=O)(OCC)C(F)(F)C[C@@H]1C[C@@H](O)[C@H](n2cnc(C(N)=O)n2)O1
InChIInChI=1S/C13H21F2N4O6P/c1-3-23-26(22,24-4-2)13(14,15)6-8-5-9(20)12(25-8)19-7-17-11(18-19)10(16)21/h7-9,12,20H,3-6H2,1-2H3,(H2,16,21)/t8-,9+,12+/m0/s1
InChIKeyXFCTZYZUUMKLPW-YGOYTEALSA-N
XLogP1.27
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 146511071) is 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is CCOP(=O)(OCC)C(F)(F)C[C@@H]1C[C@@H](O)[C@H](n2cnc(C(N)=O)n2)O1.
What is the InChIKey of 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XFCTZYZUUMKLPW-YGOYTEALSA-N. The full InChI is InChI=1S/C13H21F2N4O6P/c1-3-23-26(22,24-4-2)13(14,15)6-8-5-9(20)12(25-8)19-7-17-11(18-19)10(16)21/h7-9,12,20H,3-6H2,1-2H3,(H2,16,21)/t8-,9+,12+/m0/s1.
What are the key properties of 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 398.30 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146511071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).