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116850-52-3 | 4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-naphthalenyl)-
CAS No: 116850-52-3 Catalog No: AG000DAY MDL No:
Product Description
Catalog Number:
AG000DAY
Chemical Name:
4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-naphthalenyl)-
CAS Number:
116850-52-3
Molecular Formula:
C14H13N3S
Molecular Weight:
255.3381
IUPAC Name:
4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole
InChI:
InChI=1S/C14H13N3S/c1-17-13(15-16-14(17)18-2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3
InChI Key:
WMJIUWNERYSHQO-UHFFFAOYSA-N
SMILES:
CSc1nnc(n1C)c1ccc2c(c1)cccc2
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.083g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.339g/mol
Monoisotopic Mass:
255.083g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
56A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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