Chemical ID: 5458738

c1ccc(cc1)C=C2CCCC3C2(N(N=N3)c4cccc(c4)C(F)(F)F)N5CCOCC5
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

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Experimental Annotations

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Descriptor Annotations

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