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Chemical ID: 3848142
Chemical ID:
3848142
Name [?]:
2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholino-ethanone
SMILES [?]:
c1ccc(cc1)Cc2nnc(n2C3CCCCC3)SCC(=O)N4CCOCC4
InChi [?]:
InChI=1/C21H28N4O2S/c26-20(24-11-13-27-14-12-24)16-28-21-23-22-19(15-17-7-3-1-4-8-17)25(21)18-9-5-2-6-10-18/h1,3-4,7-8,18H,2,5-6,9-16H2
InChi Info:
AuxInfo=1/0/N:1,16,2,6,15,17,3,5,14,18,24,28,25,27,7,20,4,13,8,21,11,9,10,23,12,22,26,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:28nCCCCCCCCNNCNCCCCCCSCCONCCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s13;s14;s15;s16;s13s17;s11;s19;s20;d21;s21;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0441 |
Area: | 612.951 |
Solvation: | -4.27964 |
Coulombic: | -37.0053 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.539 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.35 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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