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126910-62-1 | 1H-1,2,4-Triazole, 3-(1,1-dimethylethyl)-5-[(1,3-dioxolan-2-ylmethyl)thio]-
CAS No: 126910-62-1 Catalog No: AG000TFZ MDL No:
Product Description
Catalog Number:
AG000TFZ
Chemical Name:
1H-1,2,4-Triazole, 3-(1,1-dimethylethyl)-5-[(1,3-dioxolan-2-ylmethyl)thio]-
CAS Number:
126910-62-1
Molecular Formula:
C10H17N3O2S
Molecular Weight:
243.3259
IUPAC Name:
ethyl 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
InChI:
InChI=1S/C10H17N3O2S/c1-5-15-7(14)6-16-9-11-8(12-13-9)10(2,3)4/h5-6H2,1-4H3,(H,11,12,13)
InChI Key:
FPYDVQKSPYFIAT-UHFFFAOYSA-N
SMILES:
CC(c1nc([nH]n1)SCC1OCCO1)(C)C
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.104g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.325g/mol
Monoisotopic Mass:
243.104g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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