[1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol

C12H13F3N4O — CID 71732656

IUPAC[1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol
SMILESN[C@H](Cc1cc(F)c(F)cc1F)Cn1cc(CO)nn1
InChIInChI=1S/C12H13F3N4O/c13-10-3-12(15)11(14)2-7(10)1-8(16)4-19-5-9(6-20)17-18-19/h2-3,5,8,20H,1,4,6,16H2/t8-/m1/s1
InChIKeyQZIHJEFUJITTSB-MRVPVSSYSA-N
MW286.26 g/mol
LogP0.76
Rot. Bonds5

About [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol

[1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol (PubChem CID 71732656) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol
PubChem CID71732656
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name[1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol
SMILESN[C@H](Cc1cc(F)c(F)cc1F)Cn1cc(CO)nn1
InChIInChI=1S/C12H13F3N4O/c13-10-3-12(15)11(14)2-7(10)1-8(16)4-19-5-9(6-20)17-18-19/h2-3,5,8,20H,1,4,6,16H2/t8-/m1/s1
InChIKeyQZIHJEFUJITTSB-MRVPVSSYSA-N
XLogP0.76
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1-benzyl-1H-1,2,3-triazol-4-yl)methanol
CID 11651290
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 71671583
1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
CID 75176207
(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 147962139
1-((3-Fluorophenyl)methyl)-1H-1,2,3-triazole-4-methanol
CID 24213791
1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 75176209
(1-(3-(Trifluoromethyl)benzyl)-1H-1,2,3-triazol-4-yl)methanol
CID 24213795
[1-[(3,5-Dimethylphenyl)methyl]triazol-4-yl]methanol
CID 62400530
N-benzyl-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 62401095
[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol
CID 71732745
1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid
CID 71732830
[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol
CID 127052471

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol?
The IUPAC name of [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol (CID 71732656) is [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol is N[C@H](Cc1cc(F)c(F)cc1F)Cn1cc(CO)nn1.
What is the InChIKey of [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol?
The InChIKey is QZIHJEFUJITTSB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-10-3-12(15)11(14)2-7(10)1-8(16)4-19-5-9(6-20)17-18-19/h2-3,5,8,20H,1,4,6,16H2/t8-/m1/s1.
What are the key properties of [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol?
[1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol has a molecular weight of 286.26 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol is sourced from PubChem (CID 71732656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).