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

C14H17FN6O2 — CID 59155310

IUPAC1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole
SMILESCOCc1cn(-c2ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc2)nn1
InChIInChI=1S/C14H17FN6O2/c1-22-9-11-8-21(20-17-11)12-5-3-10(4-6-12)14(23-2)13(7-15)18-19-16/h3-6,8,13-14H,7,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyZWTXQORMEQQGSD-ZIAGYGMSSA-N
MW320.33 g/mol
LogP2.75
Rot. Bonds8

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

1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole (PubChem CID 59155310) has the molecular formula C14H17FN6O2 and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole.

Molecular Properties

Compound Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole
PubChem CID59155310
Molecular FormulaC14H17FN6O2
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole
SMILESCOCc1cn(-c2ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc2)nn1
InChIInChI=1S/C14H17FN6O2/c1-22-9-11-8-21(20-17-11)12-5-3-10(4-6-12)14(23-2)13(7-15)18-19-16/h3-6,8,13-14H,7,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyZWTXQORMEQQGSD-ZIAGYGMSSA-N
XLogP2.75
TPSA97.93 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 ≤ 52.75
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 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole?
The IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole (CID 59155310) is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole.
What is the SMILES notation for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole?
The canonical SMILES for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole is COCc1cn(-c2ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc2)nn1.
What is the InChIKey of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole?
The InChIKey is ZWTXQORMEQQGSD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H17FN6O2/c1-22-9-11-8-21(20-17-11)12-5-3-10(4-6-12)14(23-2)13(7-15)18-19-16/h3-6,8,13-14H,7,9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole?
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole has a molecular weight of 320.33 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole is sourced from PubChem (CID 59155310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).