1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid

C13H13F3N4O2 — CID 71732830

IUPAC1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid
SMILESN[C@@H](CCn1cc(C(=O)O)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C13H13F3N4O2/c14-9-5-11(16)10(15)4-7(9)3-8(17)1-2-20-6-12(13(21)22)18-19-20/h4-6,8H,1-3,17H2,(H,21,22)/t8-/m0/s1
InChIKeyMMCCAZCPHLZNGX-QMMMGPOBSA-N
MW314.27 g/mol
LogP1.35
Rot. Bonds6

About 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid

1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid (PubChem CID 71732830) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid
PubChem CID71732830
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid
SMILESN[C@@H](CCn1cc(C(=O)O)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C13H13F3N4O2/c14-9-5-11(16)10(15)4-7(9)3-8(17)1-2-20-6-12(13(21)22)18-19-20/h4-6,8H,1-3,17H2,(H,21,22)/t8-/m0/s1
InChIKeyMMCCAZCPHLZNGX-QMMMGPOBSA-N
XLogP1.35
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.35
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]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid (CID 71732830) is 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid is N[C@@H](CCn1cc(C(=O)O)nn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid?
The InChIKey is MMCCAZCPHLZNGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-9-5-11(16)10(15)4-7(9)3-8(17)1-2-20-6-12(13(21)22)18-19-20/h4-6,8H,1-3,17H2,(H,21,22)/t8-/m0/s1.
What are the key properties of 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid?
1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazole-4-carboxylic acid has a molecular weight of 314.27 g/mol, XLogP of 1.35, 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]triazole-4-carboxylic acid is sourced from PubChem (CID 71732830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).