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Chemical ID: 7299511
Chemical ID:
7299511
Name [?]:
N-(1-adamantyl)-2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(C)n1c(nnc1SCC(=O)NC23CC4CC(C2)CC(C4)C3)c5ccc(cc5)OC
InChi [?]:
InChI=1/C24H32N4O2S/c1-15(2)28-22(19-4-6-20(30-3)7-5-19)26-27-23(28)31-14-21(29)25-24-11-16-8-17(12-24)10-18(9-16)13-24/h4-7,15-18H,8-14H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,31,25,29,26,28,17,20,22,19,15,23,10,2,18,16,21,24,27,11,5,8,14,13,6,7,4,12,30,9/E:(1,2)(4,5)(6,7)(8,9,10)(11,12,13)(16,17,18)/rA:31nCCCNCNNCSCCONCCCCCCCCCCCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s5;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32N4O2S |
All Atoms: | 63 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6103 |
Area: | 650.604 |
Solvation: | -3.65477 |
Coulombic: | -41.6081 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 440.603 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.64 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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