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Chemical ID: 5548809
Chemical ID:
5548809
Name [?]:
2-[(4-allyl-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)Cc3ccccc3
InChi [?]:
InChI=1/C21H22N4O2S/c1-3-13-25-19(14-16-7-5-4-6-8-16)23-24-21(25)28-15-20(26)22-17-9-11-18(27-2)12-10-17/h3-12H,1,13-15H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:21,1,20,26,25,27,24,28,5,7,4,8,19,22,12,23,6,3,17,10,14,9,16,15,18,11,2,13/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCOCCCCCCNCOCSCNNCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1354 |
Area: | 624.092 |
Solvation: | -4.46686 |
Coulombic: | -41.459 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.87 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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