1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid

C10H16FN3O3 — CID 129302212

IUPAC1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid
SMILESCCCCOC[C@@H](F)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C10H16FN3O3/c1-2-3-4-17-7-8(11)5-14-6-9(10(15)16)12-13-14/h6,8H,2-5,7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyZHIHKUDZFUNIFK-QMMMGPOBSA-N
MW245.25 g/mol
LogP1.13
Rot. Bonds8

About 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid

1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid (PubChem CID 129302212) has the molecular formula C10H16FN3O3 and a molecular weight of 245.25 g/mol. Its IUPAC name is 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid
PubChem CID129302212
Molecular FormulaC10H16FN3O3
Molecular Weight245.25 g/mol
Exact Mass245.12
IUPAC Name1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid
SMILESCCCCOC[C@@H](F)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C10H16FN3O3/c1-2-3-4-17-7-8(11)5-14-6-9(10(15)16)12-13-14/h6,8H,2-5,7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyZHIHKUDZFUNIFK-QMMMGPOBSA-N
XLogP1.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid (CID 129302212) is 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid is CCCCOC[C@@H](F)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid?
The InChIKey is ZHIHKUDZFUNIFK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16FN3O3/c1-2-3-4-17-7-8(11)5-14-6-9(10(15)16)12-13-14/h6,8H,2-5,7H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid?
1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid has a molecular weight of 245.25 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-butoxy-2-fluoropropyl]triazole-4-carboxylic acid is sourced from PubChem (CID 129302212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).