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439107-00-3 | 2,4-DIMETHYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
CAS No: 439107-00-3 Catalog No: AG00D8H4 MDL No:MFCD01763614
Product Description
Catalog Number:
AG00D8H4
Chemical Name:
2,4-DIMETHYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
CAS Number:
439107-00-3
Molecular Formula:
C8H9N3S
Molecular Weight:
179.2422
MDL Number:
MFCD01763614
IUPAC Name:
2,4-dimethyl-5-(1H-pyrazol-5-yl)-1,3-thiazole
InChI:
InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)
InChI Key:
XZLKZEOPTRHRHG-UHFFFAOYSA-N
SMILES:
Cc1nc(c(s1)c1n[nH]cc1)C
Properties
Complexity:
164
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.052g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.241g/mol
Monoisotopic Mass:
179.052g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT). | Journal of medicinal chemistry 20140626 |
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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