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Chemical ID: 7185213
Chemical ID:
7185213
Name [?]:
2-[[5-(2-amino-4-methyl-3H-thiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide
SMILES [?]:
Cc1c(sc([nH+]1)N)c2nnc(n2C)SCC(=O)Nc3nccs3
InChi [?]:
InChI=1/C12H13N7OS3/c1-6-8(23-10(13)15-6)9-17-18-12(19(9)2)22-5-7(20)16-11-14-3-4-21-11/h3-4H,5H2,1-2H3,(H2,13,15)(H,14,16,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,13,21,22,15,2,16,3,8,5,19,11,7,20,6,18,9,10,12,17,23,14,4/rA:23nCCCSCN+NCNNCNCSCCONCNCCS/rB:s1;d2;s3;s4;s2d5;s5;s3;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;d19;s20;d21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N7OS3+ |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.9832 |
Area: | 557.3 |
Solvation: | -35.9157 |
Coulombic: | -42.6046 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.484 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.15 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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