Chemical ID: 6703113

c1cnc2[nH+]c(cn2c1)CSc3[nH]ncn3
Chemical ID:
6703113
Name [?]:
8-(2H-1,2,4-triazol-3-ylsulfanylmethyl)-2,6-diaza-9-azoniabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
c1cnc2[nH+]c(cn2c1)CSc3[nH]ncn3
InChi [?]:
InChI=1/C9H8N6S/c1-2-10-8-13-7(4-15(8)3-1)5-16-9-11-6-12-14-9/h1-4,6H,5H2,(H,11,12,14)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,9,7,10,15,6,4,12,3,16,14,5,13,8,11/rA:16nCCNCN+CCNCCSCNNCN/rB:s1;d2;s3;d4;s5;d6;s4s7;d1s8;s6;s10;s11;s12;s13;d14;d12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9N6S+
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:-22.2047
Area:405.009
Solvation:-32.3299
Coulombic:-22.2993
Bond Count [?]
All:18
Single:12
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:233.274
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:0.85
LogP (Chemaxon):1.14

Name Annotations

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Descriptor Annotations

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