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838843-11-1 | 3-{[4-METHYL-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]THIO}PROPANOIC ACID
CAS No: 838843-11-1 Catalog No: AG004RU3 MDL No:MFCD04207873
Product Description
Catalog Number:
AG004RU3
Chemical Name:
3-{[4-METHYL-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]THIO}PROPANOIC ACID
CAS Number:
838843-11-1
Molecular Formula:
C11H12N4O2S
Molecular Weight:
264.3036
MDL Number:
MFCD04207873
IUPAC Name:
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
InChI:
InChI=1S/C11H12N4O2S/c1-15-10(8-2-5-12-6-3-8)13-14-11(15)18-7-4-9(16)17/h2-3,5-6H,4,7H2,1H3,(H,16,17)
InChI Key:
IEPTYDFAOLPKKJ-UHFFFAOYSA-N
SMILES:
OC(=O)CCSc1nnc(n1C)c1ccncc1
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.068g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
264.303g/mol
Monoisotopic Mass:
264.068g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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