Chemical ID: 7185213

Cc1c(sc([nH+]1)N)c2nnc(n2C)SCC(=O)Nc3nccs3
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

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Descriptor Annotations

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