200,000+ products from a single source!
sales@angenechem.com
168074-98-4 | 1,4-Thiazepine-3,6-dicarboxylic acid, 4,7-dihydro-7-(1-methyl-1H-1,2,3-triazol-4-yl)-
CAS No: 168074-98-4 Catalog No: AG001XSL MDL No:
Product Description
Catalog Number:
AG001XSL
Chemical Name:
1,4-Thiazepine-3,6-dicarboxylic acid, 4,7-dihydro-7-(1-methyl-1H-1,2,3-triazol-4-yl)-
CAS Number:
168074-98-4
Molecular Formula:
C10H10N4O4S
Molecular Weight:
282.2758
IUPAC Name:
7-(1-methyltriazol-4-yl)-4,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
InChI:
InChI=1S/C10H10N4O4S/c1-14-3-6(12-13-14)8-5(9(15)16)2-11-7(4-19-8)10(17)18/h2-4,8,11H,1H3,(H,15,16)(H,17,18)
InChI Key:
KAWNUKMTEOQPKZ-UHFFFAOYSA-N
SMILES:
Cn1nnc(c1)C1SC=C(NC=C1C(=O)O)C(=O)O
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.042g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
282.274g/mol
Monoisotopic Mass:
282.042g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.