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Chemical ID: 7461667
Chemical ID:
7461667
Name [?]:
5-(6,7-diazabicyclo[3.3.0]octa-5,8-dien-8-yl)-4-(p-tolylmethyleneamino)-1,2,4-triazole-3-thiol
SMILES [?]:
Cc1ccc(cc1)C=Nn2c(nnc2S)c3c4c(n[nH]3)CCC4
InChi [?]:
InChI=1/C16H16N6S/c1-10-5-7-11(8-6-10)9-17-22-15(20-21-16(22)23)14-12-3-2-4-13(12)18-19-14/h5-9H,2-4H2,1H3,(H,18,19)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,22,23,21,3,7,4,6,8,2,5,17,18,16,11,14,9,19,20,12,13,10,15/E:(5,6)(7,8)/rA:23nCCCCCCCCNNCNNCSCCCNNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s12;s10d13;s14;s11;d16;s17;d18;s16s19;s18;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N6S |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7522 |
Area: | 528.997 |
Solvation: | -2.4727 |
Coulombic: | -23.2055 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.405 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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