triazolealanine - Substance Summary (SID 13520)
RN given refers to parent cpd
  Table of Contents
 Drug and Chemical Information: (Total:1)
 Data Source: 
Depositor: KEGGExternal ID: C11345
 Properties Computed from Structure:
| Molecular Weight | 156.14262 [g/mol] | | Molecular Formula | C5H8N4O2 | | XLogP3-AA | -3.3 | | H-Bond Donor | 3 | | H-Bond Acceptor | 6 | | Rotatable Bond Count | 3 | | Tautomer Count | 5 | | Exact Mass | 156.064726 | | MonoIsotopic Mass | 156.064726 | | Topological Polar Surface Area | 105 | | Heavy Atom Count | 11 | | Formal Charge | 0 | | Complexity | 151 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 1 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 2-amino-3-(1H-1,2,4-triazol-5-yl)propanoic acid
Canonical SMILES: C1=NNC(=N1)CC(C(=O)O)N
InChI: InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,
8,9)
InChIKey: CAPORZWUTKSILW-UHFFFAOYSA-N
Substance Information:
Depositor-Supplied Comments:
CAS: 10109-05-4
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| Compound ID | 92235 |
| | Molecular Weight | 156.14262 [g/mol] |
| | Molecular Formula | C5H8N4O2 |
| | XLogP3-AA | -3.3 |
| | H-Bond Donor | 3 |
| | H-Bond Acceptor | 6 |
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