3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol

C13H16FN3O3 — CID 82210282

IUPAC3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
SMILESOCc1nnn(CC(O)CO)c1Cc1ccc(F)cc1
InChIInChI=1S/C13H16FN3O3/c14-10-3-1-9(2-4-10)5-13-12(8-19)15-16-17(13)6-11(20)7-18/h1-4,11,18-20H,5-8H2
InChIKeyUNCGJEKQXSGGCJ-UHFFFAOYSA-N
MW281.29 g/mol
LogP-0.15
Rot. Bonds6

About 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol

3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol (PubChem CID 82210282) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
PubChem CID82210282
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
SMILESOCc1nnn(CC(O)CO)c1Cc1ccc(F)cc1
InChIInChI=1S/C13H16FN3O3/c14-10-3-1-9(2-4-10)5-13-12(8-19)15-16-17(13)6-11(20)7-18/h1-4,11,18-20H,5-8H2
InChIKeyUNCGJEKQXSGGCJ-UHFFFAOYSA-N
XLogP-0.15
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-Hydroxy-isopropyl)-1-benzyl-1,2,3-triazol-5-yl]propan-2-ol
CID 715187
[5-(4-Fluorophenyl)-3-propan-2-yltriazol-4-yl]methanol
CID 19914682
[5-(4-Fluoro-phenyl)-3-trimethylsilanylmethyl-3H-[1,2,3]triazol-4-yl]-methanol
CID 67496703
(4-(2-Fluorophenyl)-1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 67498210
[5-(4-Fluoro-phenyl)-3-methyl-3H-[1,2,3]triazol-4-yl]-methanol
CID 67498408
[5-(3,4-Difluorophenyl)-3-methyltriazol-4-yl]methanol
CID 90021444
(4-Fluorophenyl)(1-methyl-1H-1,2,3-triazol-4-yl)methanol
CID 124180140
[3-(1-Cyclohexylpyrrolidin-3-yl)-5-(4-fluorophenyl)triazol-4-yl]methanol
CID 126732906
[5-[2-Fluoro-4-(trifluoromethyl)phenyl]-3-methyltriazol-4-yl]methanol
CID 157046441
[5-(2,4-Difluorophenyl)-3-methyltriazol-4-yl]methanol
CID 157046445
[1-benzyl-5-(difluoromethyl)-1H-1,2,3-triazol-4-yl]methanol
CID 165139847
2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-1-phenylethan-1-ol
CID 62400381

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol (CID 82210282) is 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol is OCc1nnn(CC(O)CO)c1Cc1ccc(F)cc1.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol?
The InChIKey is UNCGJEKQXSGGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-10-3-1-9(2-4-10)5-13-12(8-19)15-16-17(13)6-11(20)7-18/h1-4,11,18-20H,5-8H2.
What are the key properties of 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol?
3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol has a molecular weight of 281.29 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 82210282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).