Chemical ID: 4803417

Cc1ccc(cc1)C=Nn2c(nnc2S)c3c4c([nH]n3)CCC4
Chemical ID:
4803417
Name [?]:
5-(6,7-diazabicyclo[3.3.0]octa-7,9-dien-8-yl)-4-(p-tolylmethyleneamino)-1,2,4-triazole-3-thiol
SMILES [?]:
Cc1ccc(cc1)C=Nn2c(nnc2S)c3c4c([nH]n3)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;s16;d17;s18;d16s19;s18;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N6S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.87736
Area:490.776
Solvation:-2.39203
Coulombic:-23.3982
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):3.38

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Descriptor Annotations

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