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Chemical ID: 6592511
Chemical ID:
6592511
Name [?]:
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-acetamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2Cc3ccccc3)SCC(=O)N(C)C
InChi [?]:
InChI=1/C23H28N4OS/c1-23(2,3)19-13-11-18(12-14-19)21-24-25-22(29-16-20(28)26(4)5)27(21)15-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,29,20,19,21,18,22,7,9,6,10,16,24,17,8,5,25,11,14,2,12,13,27,15,26,23/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCCCCCNNCNCCCCCCCSCCONCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;d18;s19;d20;d17s21;s14;s23;s24;d25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1132 |
Area: | 641.655 |
Solvation: | -2.92818 |
Coulombic: | -31.806 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.561 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.63 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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