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Chemical ID: 3847319
Chemical ID:
3847319
Name [?]:
2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)-acetamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)COc4ccc(cc4)C
InChi [?]:
InChI=1/C27H28N4O3S/c1-3-33-23-15-11-22(12-16-23)28-26(32)19-35-27-30-29-25(18-34-24-13-9-20(2)10-14-24)31(27)17-21-7-5-4-6-8-21/h4-16H,3,17-19H2,1-2H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,35,2,24,23,25,22,26,31,33,6,8,30,34,5,9,20,27,13,32,21,7,4,29,18,11,15,10,17,16,19,12,3,28,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:35nCCOCCCCCCNCOCSCNNCNCCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;s21;d22;s23;d24;d21s25;s18;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N4O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8807 |
Area: | 748.871 |
Solvation: | -5.84107 |
Coulombic: | -49.1192 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.602 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.7 |
LogP (Chemaxon): | 5.12 |
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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