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Chemical ID: 7295243
Chemical ID:
7295243
Name [?]:
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)acetamide
SMILES [?]:
Cc1ccccc1NC(=O)CSc2nnc(n2C3CCCCC3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C24H28N4O2S/c1-17-8-6-7-11-21(17)25-22(29)16-31-24-27-26-23(18-12-14-20(30-2)15-13-18)28(24)19-9-4-3-5-10-19/h6-8,11-15,19H,3-5,9-10,16H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,31,21,20,22,4,5,3,19,23,6,25,29,26,28,11,2,24,18,27,7,9,16,13,8,15,14,17,10,30,12/E:(4,5)(9,10)(12,13)(14,15)/rA:31nCCCCCCCNCOCSCNNCNCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s21;s18s22;s16;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O2S |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6624 |
Area: | 669.025 |
Solvation: | -4.06324 |
Coulombic: | -41.8042 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.5 |
LogP (Chemaxon): | 4.45 |
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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