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

C11H16F3N3O3 — CID 62054400

IUPAC5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-2-4-8-9(10(18)19)15-16-17(8)5-3-6-20-7-11(12,13)14/h2-7H2,1H3,(H,18,19)
InChIKeyPDPQMKJEOFUDQN-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.90
Rot. Bonds8

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

5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (PubChem CID 62054400) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
PubChem CID62054400
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-2-4-8-9(10(18)19)15-16-17(8)5-3-6-20-7-11(12,13)14/h2-7H2,1H3,(H,18,19)
InChIKeyPDPQMKJEOFUDQN-UHFFFAOYSA-N
XLogP1.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The IUPAC name of 5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (CID 62054400) is 5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CCCOCC(F)(F)F.
What is the InChIKey of 5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The InChIKey is PDPQMKJEOFUDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-2-4-8-9(10(18)19)15-16-17(8)5-3-6-20-7-11(12,13)14/h2-7H2,1H3,(H,18,19).
What are the key properties of 5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62054400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).