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139158-24-0 | 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-tricyclo[3.3.1.13,7]dec-1-yl-
CAS No: 139158-24-0 Catalog No: AG001AFB MDL No:
Product Description
Catalog Number:
AG001AFB
Chemical Name:
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-tricyclo[3.3.1.13,7]dec-1-yl-
CAS Number:
139158-24-0
Molecular Formula:
C13H19N3S
Molecular Weight:
249.3751
IUPAC Name:
3-(1-adamantyl)-4-methyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C13H19N3S/c1-16-11(14-15-12(16)17)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3,(H,15,17)
InChI Key:
ANNIHKXRSJJMHU-UHFFFAOYSA-N
SMILES:
S=c1[nH]nc(n1C)C12CC3CC(C2)CC(C1)C3
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.13g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.376g/mol
Monoisotopic Mass:
249.13g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
59.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| 3-(1-Adamant-yl)-1-{[4-(2-meth-oxy-phen-yl)piperazin-1-yl]meth-yl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione. | Acta crystallographica. Section E, Structure reports online 20100701 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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