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89081-47-0 | 1H-1,2,4-Triazole, 1-[(2-phenyl-2-thiazolidinyl)methyl]-
CAS No: 89081-47-0 Catalog No: AG0040LV MDL No:
Product Description
Catalog Number:
AG0040LV
Chemical Name:
1H-1,2,4-Triazole, 1-[(2-phenyl-2-thiazolidinyl)methyl]-
CAS Number:
89081-47-0
Molecular Formula:
C12H14N4S
Molecular Weight:
246.3314
IUPAC Name:
2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazolidine
InChI:
InChI=1S/C12H14N4S/c1-2-4-11(5-3-1)12(14-6-7-17-12)8-16-10-13-9-15-16/h1-5,9-10,14H,6-8H2
InChI Key:
XVCFKHPNTWZVLP-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C1(NCCS1)Cn1cncn1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.094g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.332g/mol
Monoisotopic Mass:
246.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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