((4-Ethyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl)thio)acetic acid - CAS 1005615-27-9
Catalog: |
BB045654 |
Product Name: |
((4-Ethyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl)thio)acetic acid |
CAS: |
1005615-27-9 |
Synonyms: |
2-((4-Ethyl-5-((3-methyl-1H-pyrazol-1-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid |
IUPAC Name: | 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
Description: | ((4-Ethyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl)thio)acetic acid (CAS# 1005615-27-9 ) is a useful research chemical. |
Molecular Weight: | 281.34 |
Molecular Formula: | C11H15N5O2S |
Canonical SMILES: | CCN1C(=NN=C1SCC(=O)O)CN2C=CC(=N2)C |
InChI: | InChI=1S/C11H15N5O2S/c1-3-16-9(6-15-5-4-8(2)14-15)12-13-11(16)19-7-10(17)18/h4-5H,3,6-7H2,1-2H3,(H,17,18) |
InChI Key: | JLKXBUOLMJCUCZ-UHFFFAOYSA-N |
Complexity: | 320 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 281.09464591 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 281.09464591 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 111 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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