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Chemical ID: 7246673
Chemical ID:
7246673
Name [?]:
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)N(CCOC)CCOC)c2ccccc2
InChi [?]:
InChI=1/C18H26N4O3S/c1-4-22-17(15-8-6-5-7-9-15)19-20-18(22)26-14-16(23)21(10-12-24-2)11-13-25-3/h5-9H,4,10-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,20,2,24,23,25,22,26,13,17,14,18,9,21,10,4,7,5,6,12,3,11,15,19,8/E:(2,3)(6,7)(8,9)(10,11)(12,13)(24,25)/rA:26nCCNCNNCSCCONCCOCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12;s17;s18;s19;s4;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H26N4O3S |
All Atoms: | 52 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93899 |
Area: | 620.086 |
Solvation: | -5.56315 |
Coulombic: | -44.4853 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 378.49 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.15 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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