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Chemical ID: 6608209
Chemical ID:
6608209
Name [?]:
2-[[4-allyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(p-tolyl)ethanone
SMILES [?]:
CCc1ccc(cc1)OCc2nnc(n2CC=C)SC(c3ccc(cc3)C)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C30H31N3O2S/c1-5-19-33-27(20-35-26-17-11-23(6-2)12-18-26)31-32-30(33)36-29(25-15-9-22(4)10-16-25)28(34)24-13-7-21(3)8-14-24/h5,7-18,29H,1,6,19-20H2,2-4H3
InChi Info:
AuxInfo=1/0/N:18,1,36,27,17,2,32,34,23,25,4,8,31,35,22,26,5,7,16,10,33,24,3,30,21,6,11,28,20,14,12,13,15,29,9,19/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36cCCCCCCCCOCCNNCNCCCSCCCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;s21;d22;s23;d24;d21s25;s24;s20;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31N3O2S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8981 |
Area: | 767.286 |
Solvation: | -4.28403 |
Coulombic: | -33.7126 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 497.652 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 8.68 |
LogP (Chemaxon): | 7.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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