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Chemical ID: 6185486
Chemical ID:
6185486
Name [?]:
4-methoxy-N-[[4-phenyl-5-(p-tolylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)CNC(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C26H25N5O3S/c1-18-8-12-20(13-9-18)28-24(32)17-35-26-30-29-23(31(26)21-6-4-3-5-7-21)16-27-25(33)19-10-14-22(34-2)15-11-19/h3-15H,16-17H2,1-2H3,(H,27,33)(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,35,21,20,22,19,23,3,7,29,33,4,6,30,32,24,11,2,28,5,18,31,16,9,26,13,25,8,15,14,17,10,27,34,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCCCCNCOCSCNNCNCCCCCCCNCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N5O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.567 |
Area: | 758.986 |
Solvation: | -5.40763 |
Coulombic: | -62.2751 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 487.575 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.62 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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