5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid

C9H13F3N4O3 — CID 103121566

IUPAC5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O3/c10-9(11,12)5-19-3-1-2-16-6(4-13)7(8(17)18)14-15-16/h1-5,13H2,(H,17,18)
InChIKeyNMINVBZDQOSBIK-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.40
Rot. Bonds7

About 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (PubChem CID 103121566) has the molecular formula C9H13F3N4O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
PubChem CID103121566
Molecular FormulaC9H13F3N4O3
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Name5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O3/c10-9(11,12)5-19-3-1-2-16-6(4-13)7(8(17)18)14-15-16/h1-5,13H2,(H,17,18)
InChIKeyNMINVBZDQOSBIK-UHFFFAOYSA-N
XLogP0.40
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (CID 103121566) is 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CCCOCC(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The InChIKey is NMINVBZDQOSBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O3/c10-9(11,12)5-19-3-1-2-16-6(4-13)7(8(17)18)14-15-16/h1-5,13H2,(H,17,18).
What are the key properties of 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid has a molecular weight of 282.22 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).