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Chemical ID: 5317488
Chemical ID:
5317488
Name [?]:
N-cyclohexyl-2-[[5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
COc1ccc(cc1)Cc2[nH]c(nn2)SCC(=O)NC3CCCCC3
InChi [?]:
InChI=1/C18H24N4O2S/c1-24-15-9-7-13(8-10-15)11-16-20-18(22-21-16)25-12-17(23)19-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,19,23)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,5,7,4,8,9,16,6,20,3,10,17,12,19,11,14,13,18,2,15/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCOCCCCCCCCNCNNSCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;d10s13;s12;s15;s16;d17;s17;s19;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.786 |
Area: | 599.367 |
Solvation: | -4.19819 |
Coulombic: | -44.2304 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 360.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.22 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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