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1151516-14-1 | Acetic acid, 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, sodium salt (1:1)
CAS No: 1151516-14-1 Catalog No: AG000GBQ MDL No:MFCD24444603
Product Description
Catalog Number:
AG000GBQ
Chemical Name:
Acetic acid, 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, sodium salt (1:1)
CAS Number:
1151516-14-1
Molecular Formula:
C17H13BrN3NaO2S
Molecular Weight:
426.2628
MDL Number:
MFCD24444603
IUPAC Name:
sodium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
InChI:
InChI=1S/C17H14BrN3O2S.Na/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;/h1-4,7-8,10H,5-6,9H2,(H,22,23);/q;+1/p-1
InChI Key:
FVYMVLTWIBGEMC-UHFFFAOYSA-M
SMILES:
[O-]C(=O)CSc1nnc(n1c1ccc(c2c1cccc2)C1CC1)Br.[Na+]
UNII:
25UH266CV3
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
424.981g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
426.264g/mol
Monoisotopic Mass:
424.981g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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