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Chemical ID: 3874286
Chemical ID:
3874286
Name [?]:
2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)CSc1nnc(n1CCOC)COc2cccc(c2)OC
InChi [?]:
InChI=1/C19H28N4O4S/c1-19(2,3)20-17(24)13-28-18-22-21-16(23(18)9-10-25-4)12-27-15-8-6-7-14(11-15)26-5/h6-8,11H,9-10,12-13H2,1-5H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,28,23,24,22,15,16,26,19,8,25,21,13,6,10,2,5,12,11,14,7,17,27,20,9/E:(1,2,3)/rA:28nCCCCNCOCSCNNCNCCOCCOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;s17;s13;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H28N4O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3528 |
Area: | 668.053 |
Solvation: | -6.34853 |
Coulombic: | -55.1446 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 408.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.67 |
LogP (Chemaxon): | 1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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