Home Carboxys sodium 5-tert-butyl-4H-1,2,4-triazole-3-carboxylate

sodium 5-tert-butyl-4H-1,2,4-triazole-3-carboxylate

CAS No.:
2138528-35-3
Catalog Number:
AG01EK6M
Molecular Formula:
C7H10N3NaO2
Molecular Weight:
191.1630
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Product Description
Catalog Number:
AG01EK6M
Chemical Name:
sodium 5-tert-butyl-4H-1,2,4-triazole-3-carboxylate
CAS Number:
2138528-35-3
Molecular Formula:
C7H10N3NaO2
Molecular Weight:
191.1630
MDL Number:
MFCD31558975
IUPAC Name:
sodium;5-tert-butyl-1H-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C7H11N3O2.Na/c1-7(2,3)6-8-4(5(11)12)9-10-6;/h1-3H3,(H,11,12)(H,8,9,10);/q;+1/p-1
InChI Key:
AOVRVAFWQABUEE-UHFFFAOYSA-M
SMILES:
[O-]C(=O)c1nnc([nH]1)C(C)(C)C.[Na+]
Properties
Complexity:
193  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.067g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
191.166g/mol
Monoisotopic Mass:
191.067g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
81.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Properties