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89442-59-1 | 1H-1,2,4-Triazole, 1-[2-methyl-1-(methylthio)-2-phenylpropyl]-
CAS No: 89442-59-1 Catalog No: AG00437M MDL No:
Product Description
Catalog Number:
AG00437M
Chemical Name:
1H-1,2,4-Triazole, 1-[2-methyl-1-(methylthio)-2-phenylpropyl]-
CAS Number:
89442-59-1
Molecular Formula:
C13H17N3S
Molecular Weight:
247.3592
IUPAC Name:
1-(2-methyl-1-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole
InChI:
InChI=1S/C13H17N3S/c1-13(2,11-7-5-4-6-8-11)12(17-3)16-10-14-9-15-16/h4-10,12H,1-3H3
InChI Key:
BIFODVIFYGFQOT-UHFFFAOYSA-N
SMILES:
CSC(C(c1ccccc1)(C)C)n1cncn1
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.114g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.36g/mol
Monoisotopic Mass:
247.114g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
56A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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