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Chemical ID: 7531177
Chemical ID:
7531177
Name [?]:
2-[[4-allyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2CC=C)COc3ccccc3OC
InChi [?]:
InChI=1/C22H23N5O5S/c1-4-11-26-20(13-32-19-8-6-5-7-18(19)31-3)24-25-22(26)33-14-21(28)23-16-10-9-15(2)17(12-16)27(29)30/h4-10,12H,1,11,13-14H2,2-3H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:23,1,33,22,29,28,30,27,3,4,21,6,24,14,2,5,7,31,26,19,12,16,11,18,17,20,8,13,9,10,32,25,15/E:(29,30)/CRV:27.5/rA:33nCCCCCCCN+OO-NCOCSCNNCNCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;s25;s26;d27;s28;d29;d26s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N5O5S |
All Atoms: | 56 |
Heavy Atoms: | 33 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 6.58904 |
Area: | 722.739 |
Solvation: | -11.4794 |
Coulombic: | -60.1498 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 12 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.47 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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