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156604-45-4 | 1H-1,2,4-Triazole, 5-[[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]thio]-
CAS No: 156604-45-4 Catalog No: AG001OUK MDL No:
Product Description
Catalog Number:
AG001OUK
Chemical Name:
1H-1,2,4-Triazole, 5-[[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]thio]-
CAS Number:
156604-45-4
Molecular Formula:
C17H27N3S
Molecular Weight:
305.4814
IUPAC Name:
5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-1H-1,2,4-triazole
InChI:
InChI=1S/C17H27N3S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-21-17-18-13-19-20-17/h7,9,11,13H,5-6,8,10,12H2,1-4H3,(H,18,19,20)/b15-9+,16-11+
InChI Key:
QFXNCKFWHATRCH-XGGJEREUSA-N
SMILES:
C/C(=C\CC/C(=C/CSc1ncn[nH]1)/C)/CCC=C(C)C
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
305.193g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
305.484g/mol
Monoisotopic Mass:
305.193g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
Literature
| Title | Journal |
|---|---|
| Effect of novel modulators of protein kinase C activity upon chemotherapy-induced differentiation and apoptosis in myeloid leukemic cells. | Anti-cancer drugs 20020801 |
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