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Chemical ID: 5297320
Chemical ID:
5297320
Name [?]:
1-(4-phenylphenyl)-2-[[4-(p-tolyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(cc3)c4ccccc4)c5ccc(cc5)C(C)(C)C
InChi [?]:
InChI=1/C33H31N3OS/c1-23-10-20-29(21-11-23)36-31(27-16-18-28(19-17-27)33(2,3)4)34-35-32(36)38-22-30(37)26-14-12-25(13-15-26)24-8-6-5-7-9-24/h5-21H,22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,37,38,26,25,27,24,28,3,7,19,21,18,22,30,34,31,33,4,6,14,2,23,20,17,29,32,5,15,9,12,35,10,11,8,16,13/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:38nCCCCCCCNCNNCSCCOCCCCCCCCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;d24;s25;d26;d23s27;s9;s29;d30;s31;d32;d29s33;s32;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H31N3OS |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.7533 |
Area: | 792.915 |
Solvation: | -3.06956 |
Coulombic: | -26.3638 |
Bond Count [?]
All: | 42 |
Single: | 27 |
Double: | 15 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 517.685 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 10.88 |
LogP (Chemaxon): | 8.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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