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Chemical ID: 4456740
Chemical ID:
4456740
Name [?]:
2-[[4-ethyl-5-[(4-isopropylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2nccs2)COc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C19H23N5O2S2/c1-4-24-16(11-26-15-7-5-14(6-8-15)13(2)3)22-23-19(24)28-12-17(25)21-18-20-9-10-27-18/h5-10,13H,4,11-12H2,1-3H3,(H,20,21,25)
InChi Info:
AuxInfo=1/1/N:1,27,28,2,22,24,21,25,15,16,18,9,26,23,20,4,10,13,7,14,12,5,6,3,11,19,17,8/E:(2,3)(5,6)(7,8)/rA:28nCCNCNNCSCCONCNCCSCOCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s4;s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N5O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.454 |
Area: | 665.202 |
Solvation: | -5.17608 |
Coulombic: | -44.8916 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.55 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.61 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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