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870483-89-9 | 1H-1,2,4-Triazole-1-acetic acid, 3-(decylthio)-5-methyl-
CAS No: 870483-89-9 Catalog No: AG004JWH MDL No:
Product Description
Catalog Number:
AG004JWH
Chemical Name:
1H-1,2,4-Triazole-1-acetic acid, 3-(decylthio)-5-methyl-
CAS Number:
870483-89-9
Molecular Formula:
C15H27N3O2S
Molecular Weight:
313.4588
IUPAC Name:
2-(3-decylsulfanyl-5-methyl-1,2,4-triazol-1-yl)acetic acid
InChI:
InChI=1S/C15H27N3O2S/c1-3-4-5-6-7-8-9-10-11-21-15-16-13(2)18(17-15)12-14(19)20/h3-12H2,1-2H3,(H,19,20)
InChI Key:
YGSUAKZJDJVQCC-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCSc1nn(c(n1)C)CC(=O)O
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.182g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.46g/mol
Monoisotopic Mass:
313.182g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
93.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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