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89081-57-2 | 1H-1,2,4-Triazole, 1-[[2-(4-methylphenyl)-2-thiazolidinyl]methyl]-
CAS No: 89081-57-2 Catalog No: AG0040BI MDL No:
Product Description
Catalog Number:
AG0040BI
Chemical Name:
1H-1,2,4-Triazole, 1-[[2-(4-methylphenyl)-2-thiazolidinyl]methyl]-
CAS Number:
89081-57-2
Molecular Formula:
C13H16N4S
Molecular Weight:
260.3579
IUPAC Name:
2-(4-methylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazolidine
InChI:
InChI=1S/C13H16N4S/c1-11-2-4-12(5-3-11)13(15-6-7-18-13)8-17-10-14-9-16-17/h2-5,9-10,15H,6-8H2,1H3
InChI Key:
JJHQCDAHEKHWIC-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C1(NCCS1)Cn1cncn1
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.11g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
260.359g/mol
Monoisotopic Mass:
260.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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