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Chemical ID: 4874024
Chemical ID:
4874024
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,5-dimethyl-3-thienyl)ethylideneamino]-5-isopropyl-triazole-4-carboxamide
SMILES [?]:
Cc1cc(c(s1)C)C(=NNC(=O)c2c(n(nn2)c3c(non3)N)C(C)C)C
InChi [?]:
InChI=1/C16H20N8O2S/c1-7(2)13-12(19-23-24(13)15-14(17)21-26-22-15)16(25)20-18-9(4)11-6-8(3)27-10(11)5/h6-7H,1-5H3,(H2,17,21)(H,20,25)
InChi Info:
AuxInfo=1/1/N:25,26,1,27,7,3,24,2,8,5,4,13,14,19,18,11,23,9,17,10,20,22,16,15,12,21,6/E:(1,2)/rA:27nCCCCCSCCNNCOCCNNNCCNONNCCCC/rB:s1;d2;s3;d4;s2s5;s5;s4;w8;s9;s10;d11;s11;d13;s14;s15;s13d16;s15;s18;d19;s20;d18s21;s19;s14;s24;s24;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N8O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1885 |
Area: | 596.784 |
Solvation: | -2.73107 |
Coulombic: | -46.7845 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.449 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.35 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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