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Chemical ID: 5298930
Chemical ID:
5298930
Name [?]:
N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCN(CC)C(=O)CSc1nnc(n1c2ccc(cc2)OC)c3ccccc3
InChi [?]:
InChI=1/C21H24N4O2S/c1-4-24(5-2)19(26)15-28-21-23-22-20(16-9-7-6-8-10-16)25(21)17-11-13-18(27-3)14-12-17/h6-14H,4-5,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,22,2,4,26,25,27,24,28,16,20,17,19,8,23,15,18,6,13,10,12,11,3,14,7,21,9/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:28nCCNCCCOCSCNNCNCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7093 |
Area: | 624.47 |
Solvation: | -3.90243 |
Coulombic: | -37.2092 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.507 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.43 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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