5H,6H,7H,8H-[1,2,4]Triazolo[4,3-a]pyrimidine-3-carboxylic acid - CAS 1211511-74-8
Catalog: |
BB052490 |
Product Name: |
5H,6H,7H,8H-[1,2,4]Triazolo[4,3-a]pyrimidine-3-carboxylic acid |
CAS: |
1211511-74-8 |
Synonyms: |
5,6,7,8-Tetrahydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid |
IUPAC Name: | 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid |
Molecular Weight: | 168.15 |
Molecular Formula: | C6H8N4O2 |
Canonical SMILES: | C1CNC2=NN=C(N2C1)C(=O)O |
InChI: | InChI=1S/C6H8N4O2/c11-5(12)4-8-9-6-7-2-1-3-10(4)6/h1-3H2,(H,7,9)(H,11,12) |
InChI Key: | QDKMZFRUDGUAGB-UHFFFAOYSA-N |
Boiling Point: | 455.2±28.0 °C at 760 mmHg |
Density: | 1.8±0.1 g/cm3 |
Appearance: | White to Off-white Solid |
Complexity: | 198 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.06472551 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.06472551 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 80 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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