((5-[(4-Chloro-3-methyl-1H-pyrazol-1-yl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetic acid - CAS 1006471-35-7
Catalog: |
BB045655 |
Product Name: |
((5-[(4-Chloro-3-methyl-1H-pyrazol-1-yl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetic acid |
CAS: |
1006471-35-7 |
Synonyms: |
2-((5-((4-Chloro-3-methyl-1H-pyrazol-1-yl)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetic acid |
IUPAC Name: | 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
Description: | ((5-[(4-Chloro-3-methyl-1H-pyrazol-1-yl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetic acid (CAS# 1006471-35-7 ) is a useful research chemical. |
Molecular Weight: | 315.78 |
Molecular Formula: | C11H14ClN5O2S |
Canonical SMILES: | CCN1C(=NN=C1SCC(=O)O)CN2C=C(C(=N2)C)Cl |
InChI: | InChI=1S/C11H14ClN5O2S/c1-3-17-9(5-16-4-8(12)7(2)15-16)13-14-11(17)20-6-10(18)19/h4H,3,5-6H2,1-2H3,(H,18,19) |
InChI Key: | XJSJACCYYJMQJZ-UHFFFAOYSA-N |
Complexity: | 351 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 315.0556736 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 315.0556736 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 111 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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