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Chemical ID: 3848295
Chemical ID:
3848295
Name [?]:
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)-acetamide
SMILES [?]:
Cc1cccc(c1NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccc(cc4)O)C
InChi [?]:
InChI=1/C25H24N4O2S/c1-17-7-6-8-18(2)23(17)26-22(31)16-32-25-28-27-24(20-11-13-21(30)14-12-20)29(25)15-19-9-4-3-5-10-19/h3-14,30H,15-16H2,1-2H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,32,22,21,23,4,3,5,20,24,26,30,27,29,18,11,2,6,19,25,28,9,7,16,13,8,15,14,17,31,10,12/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)/rA:32nCCCCCCCNCOCSCNNCNCCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;d20;s21;d22;d19s23;s16;s25;d26;s27;d28;d25s29;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5616 |
Area: | 673.45 |
Solvation: | -4.27467 |
Coulombic: | -50.803 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.55 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 6.29 |
LogP (Chemaxon): | 4.42 |
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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