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139158-25-1 | 3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-tricyclo[3.3.1.13,7]dec-1-yl-
CAS No: 139158-25-1 Catalog No: AG001AFA MDL No:
Product Description
Catalog Number:
AG001AFA
Chemical Name:
3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-tricyclo[3.3.1.13,7]dec-1-yl-
CAS Number:
139158-25-1
Molecular Formula:
C14H21N3S
Molecular Weight:
263.4016
IUPAC Name:
3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C14H21N3S/c1-2-17-12(15-16-13(17)18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3,(H,16,18)
InChI Key:
ZVCRUHHERRHVBC-UHFFFAOYSA-N
SMILES:
CCn1c(n[nH]c1=S)C12CC3CC(C2)CC(C1)C3
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.146g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
263.403g/mol
Monoisotopic Mass:
263.146g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| 3-(Adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione. | Acta crystallographica. Section E, Structure reports online 20120501 |
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