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126891-37-0 | 1H-1,2,4-Triazole, 5-(hexylthio)-3-phenyl-
CAS No: 126891-37-0 Catalog No: AG000TGD MDL No:
Product Description
Catalog Number:
AG000TGD
Chemical Name:
1H-1,2,4-Triazole, 5-(hexylthio)-3-phenyl-
CAS Number:
126891-37-0
Molecular Formula:
C14H19N3S
Molecular Weight:
261.3858
IUPAC Name:
3-hexylsulfanyl-5-phenyl-1H-1,2,4-triazole
InChI:
InChI=1S/C14H19N3S/c1-2-3-4-8-11-18-14-15-13(16-17-14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,15,16,17)
InChI Key:
PFRYNKNAVJFECC-UHFFFAOYSA-N
SMILES:
CCCCCCSc1[nH]nc(n1)c1ccccc1
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.13g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.387g/mol
Monoisotopic Mass:
261.13g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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