Metabolite Triazolomethyl-indole-3-acetic acid
- Name
- Triazolomethyl-indole-3-acetic acid
- Description
- Not Available
- Structure
Structure for Triazolomethyl-indole-3-acetic acid
- Synonyms
- Triazolomethylindole-3-acetic acid
- UNII
- N8W8CXB9JB
- CAS number
- 177270-91-6
- Weight
- Average: 256.265
Monoisotopic: 256.096025642 - Chemical Formula
- C13H12N4O2
- InChI Key
- KACIHDPNKNLLMA-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H12N4O2/c18-13(19)4-10-5-15-12-2-1-9(3-11(10)12)6-17-8-14-7-16-17/h1-3,5,7-8,15H,4,6H2,(H,18,19)
- IUPAC Name
- 2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}acetic acid
- SMILES
- OC(=O)CC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 8419604
- ZINC
- ZINC000022067144
- Predicted Properties
Property Value Source logP 1.18 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.8 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 81.14 m3·mol-1 Chemaxon Polarizability 25.48 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon