(2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol

C13H16FN3O2 — CID 165439258

IUPAC(2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)Cc1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C13H16FN3O2/c1-19-9-13(18)6-12-8-17(16-15-12)7-10-3-2-4-11(14)5-10/h2-5,8,13,18H,6-7,9H2,1H3/t13-/m0/s1
InChIKeyZOLXNNNILXWNIS-ZDUSSCGKSA-N
MW265.29 g/mol
LogP1.02
Rot. Bonds6

About (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol

(2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol (PubChem CID 165439258) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol
PubChem CID165439258
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name(2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)Cc1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C13H16FN3O2/c1-19-9-13(18)6-12-8-17(16-15-12)7-10-3-2-4-11(14)5-10/h2-5,8,13,18H,6-7,9H2,1H3/t13-/m0/s1
InChIKeyZOLXNNNILXWNIS-ZDUSSCGKSA-N
XLogP1.02
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol (CID 165439258) is (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol is COC[C@@H](O)Cc1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol?
The InChIKey is ZOLXNNNILXWNIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-19-9-13(18)6-12-8-17(16-15-12)7-10-3-2-4-11(14)5-10/h2-5,8,13,18H,6-7,9H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol?
(2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol has a molecular weight of 265.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 165439258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).