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Chemical ID: 5395814
Chemical ID:
5395814
Name [?]:
2-[[4-ethyl-5-(o-tolylcarbamoylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2nccs2)CC(=O)Nc3ccccc3C
InChi [?]:
InChI=1/C18H20N6O2S2/c1-3-24-14(10-15(25)20-13-7-5-4-6-12(13)2)22-23-18(24)28-11-16(26)21-17-19-8-9-27-17/h4-9H,3,10-11H2,1-2H3,(H,20,25)(H,19,21,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,25,24,26,23,15,16,18,9,27,22,4,19,10,13,7,14,21,12,5,6,3,20,11,17,8/rA:28nCCNCNNCSCCONCNCCSCCONCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s4;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N6O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4976 |
Area: | 643.77 |
Solvation: | -5.59667 |
Coulombic: | -54.452 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.523 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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