3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole

C14H17FN6O2 — CID 118859396

IUPAC3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole
SMILESCOCC1=NC(c2ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc2)N=N1
InChIInChI=1S/C14H17FN6O2/c1-22-8-12-17-14(20-19-12)10-5-3-9(4-6-10)13(23-2)11(7-15)18-21-16/h3-6,11,13-14H,7-8H2,1-2H3/t11-,13-,14?/m1/s1
InChIKeyYEKKPUWPPVRBBY-AYBZEELNSA-N
MW320.33 g/mol
LogP3.53
Rot. Bonds8

About 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole

3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole (PubChem CID 118859396) has the molecular formula C14H17FN6O2 and a molecular weight of 320.33 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole
PubChem CID118859396
Molecular FormulaC14H17FN6O2
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole
SMILESCOCC1=NC(c2ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc2)N=N1
InChIInChI=1S/C14H17FN6O2/c1-22-8-12-17-14(20-19-12)10-5-3-9(4-6-10)13(23-2)11(7-15)18-21-16/h3-6,11,13-14H,7-8H2,1-2H3/t11-,13-,14?/m1/s1
InChIKeyYEKKPUWPPVRBBY-AYBZEELNSA-N
XLogP3.53
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole (CID 118859396) is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole is COCC1=NC(c2ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc2)N=N1.
What is the InChIKey of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole?
The InChIKey is YEKKPUWPPVRBBY-AYBZEELNSA-N. The full InChI is InChI=1S/C14H17FN6O2/c1-22-8-12-17-14(20-19-12)10-5-3-9(4-6-10)13(23-2)11(7-15)18-21-16/h3-6,11,13-14H,7-8H2,1-2H3/t11-,13-,14?/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole?
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole has a molecular weight of 320.33 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 118859396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).