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

C13H15F3N4O — CID 71732745

IUPAC[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol
SMILESN[C@@H](CCn1cc(CO)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C13H15F3N4O/c14-11-5-13(16)12(15)4-8(11)3-9(17)1-2-20-6-10(7-21)18-19-20/h4-6,9,21H,1-3,7,17H2/t9-/m0/s1
InChIKeyDLBNBZKLNADREG-VIFPVBQESA-N
MW300.28 g/mol
LogP1.15
Rot. Bonds6

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

[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol (PubChem CID 71732745) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is [1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol
PubChem CID71732745
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol
SMILESN[C@@H](CCn1cc(CO)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C13H15F3N4O/c14-11-5-13(16)12(15)4-8(11)3-9(17)1-2-20-6-10(7-21)18-19-20/h4-6,9,21H,1-3,7,17H2/t9-/m0/s1
InChIKeyDLBNBZKLNADREG-VIFPVBQESA-N
XLogP1.15
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol?
The IUPAC name of [1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol (CID 71732745) is [1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol is N[C@@H](CCn1cc(CO)nn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of [1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol?
The InChIKey is DLBNBZKLNADREG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-11-5-13(16)12(15)4-8(11)3-9(17)1-2-20-6-10(7-21)18-19-20/h4-6,9,21H,1-3,7,17H2/t9-/m0/s1.
What are the key properties of [1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol?
[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol has a molecular weight of 300.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol is sourced from PubChem (CID 71732745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).