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Chemical ID: 5458738
Chemical ID:
5458738
Name [?]:
7-benzylidene-7a-morpholino-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydrobenzotriazole
SMILES [?]:
c1ccc(cc1)C=C2CCCC3C2(N(N=N3)c4cccc(c4)C(F)(F)F)N5CCOCC5
InChi [?]:
InChI=1/C24H25F3N4O/c25-24(26,27)20-9-4-10-21(17-20)31-23(30-12-14-32-15-13-30)19(8-5-11-22(23)28-29-31)16-18-6-2-1-3-7-18/h1-4,6-7,9-10,16-17,22H,5,8,11-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,19,10,3,5,9,20,18,11,28,32,29,31,7,22,4,8,21,17,12,13,23,24,25,26,16,15,27,14,30/E:(2,3)(6,7)(12,13)(14,15)(25,26,27)/rA:32cCCCCCCCCCCCCCNNNCCCCCCCFFFNCCOCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;s10;s11;s8s12;s13;s14;s12d15;s14;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s13;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25F3N4O |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0896 |
Area: | 568.061 |
Solvation: | -4.11191 |
Coulombic: | -40.5782 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.93 |
LogP (Chemaxon): | 6.41 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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