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Chemical ID: 5366674
Chemical ID:
5366674
Name [?]:
2-[4-allyl-5-[(2-methyl-4-nitro-phenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]-N-(o-tolyl)acetamide
SMILES [?]:
Cc1ccccc1NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3C)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H24N6O4S/c1-4-11-28-20(13-21(30)24-18-8-6-5-7-15(18)2)26-27-23(28)34-14-22(31)25-19-10-9-17(29(32)33)12-16(19)3/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,30)(H,25,31)
InChi Info:
AuxInfo=1/1/N:19,1,31,18,4,5,3,6,27,26,17,29,11,21,2,30,28,7,25,12,9,22,15,8,24,13,14,16,32,10,23,33,34,20/E:(32,33)/CRV:29.5/rA:34nCCCCCCCNCOCCNNCNCCCSCCONCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s17;d18;s15;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s28;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N6O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.36678 |
Area: | 729.783 |
Solvation: | -9.87779 |
Coulombic: | -63.427 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 480.541 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.21 |
LogP (Chemaxon): | 3.01 |
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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