1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole

C12H13FN6O — CID 71049488

IUPAC1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole
SMILESCO[C@H](c1ccc(-n2ccnn2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H13FN6O/c1-20-12(11(8-13)16-17-14)9-2-4-10(5-3-9)19-7-6-15-18-19/h2-7,11-12H,8H2,1H3/t11-,12-/m1/s1
InChIKeyYEBPXUJZCJZBCB-VXGBXAGGSA-N
MW276.28 g/mol
LogP2.60
Rot. Bonds6

About 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole

1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole (PubChem CID 71049488) has the molecular formula C12H13FN6O and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole.

Molecular Properties

Compound Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole
PubChem CID71049488
Molecular FormulaC12H13FN6O
Molecular Weight276.28 g/mol
Exact Mass276.11
IUPAC Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole
SMILESCO[C@H](c1ccc(-n2ccnn2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H13FN6O/c1-20-12(11(8-13)16-17-14)9-2-4-10(5-3-9)19-7-6-15-18-19/h2-7,11-12H,8H2,1H3/t11-,12-/m1/s1
InChIKeyYEBPXUJZCJZBCB-VXGBXAGGSA-N
XLogP2.60
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole 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-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole?
The IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole (CID 71049488) is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole.
What is the SMILES notation for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole?
The canonical SMILES for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole is CO[C@H](c1ccc(-n2ccnn2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole?
The InChIKey is YEBPXUJZCJZBCB-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H13FN6O/c1-20-12(11(8-13)16-17-14)9-2-4-10(5-3-9)19-7-6-15-18-19/h2-7,11-12H,8H2,1H3/t11-,12-/m1/s1.
What are the key properties of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole?
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole has a molecular weight of 276.28 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole is sourced from PubChem (CID 71049488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).