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

C14H17FN6O — CID 59154941

IUPAC1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole
SMILESCO[C@H](c1ccc(Cn2cc(C)nn2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H17FN6O/c1-10-8-21(20-17-10)9-11-3-5-12(6-4-11)14(22-2)13(7-15)18-19-16/h3-6,8,13-14H,7,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyMSRAGQOHITVLCU-ZIAGYGMSSA-N
MW304.33 g/mol
LogP2.97
Rot. Bonds7

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

1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole (PubChem CID 59154941) has the molecular formula C14H17FN6O and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole
PubChem CID59154941
Molecular FormulaC14H17FN6O
Molecular Weight304.33 g/mol
Exact Mass304.14
IUPAC Name1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole
SMILESCO[C@H](c1ccc(Cn2cc(C)nn2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H17FN6O/c1-10-8-21(20-17-10)9-11-3-5-12(6-4-11)14(22-2)13(7-15)18-19-16/h3-6,8,13-14H,7,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyMSRAGQOHITVLCU-ZIAGYGMSSA-N
XLogP2.97
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.97
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'}

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Related Compounds

4-(4-Pentylphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793725
2-[4-[[Methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol
CID 46863379
1-Benzyl-4-[(4-isopropylphenyl)methoxymethyl]triazole
CID 118730901
(1-Benzyltriazol-4-yl)-(4-methylphenyl)methanol
CID 134133928
(1-Benzyltriazol-4-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 134153294
4-Phenyl-1-[2-(4-phenylphenyl)-2-(trifluoromethoxy)ethyl]triazole
CID 176438157
4-[(benzyloxy)methyl]-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole
CID 72940634
1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole
CID 164635383
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazine
CID 59154849
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-(methoxymethyl)triazole
CID 59155310
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]triazole
CID 71049488
(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine
CID 71050148

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole?
The IUPAC name of 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole (CID 59154941) is 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole.
What is the SMILES notation for 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole?
The canonical SMILES for 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole is CO[C@H](c1ccc(Cn2cc(C)nn2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole?
The InChIKey is MSRAGQOHITVLCU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H17FN6O/c1-10-8-21(20-17-10)9-11-3-5-12(6-4-11)14(22-2)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]methyl]-4-methyltriazole?
1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]-4-methyltriazole has a molecular weight of 304.33 g/mol, XLogP of 2.97, 7 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]methyl]-4-methyltriazole is sourced from PubChem (CID 59154941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).