Chemical ID: 4506718

Cc1cccc(c1)c2nc([nH]n2)S
Chemical ID:
4506718
Name [?]:
5-(m-tolyl)-2H-1,2,4-triazole-3-thiol
SMILES [?]:
Cc1cccc(c1)c2nc([nH]n2)S
InChi [?]:
InChI=1/C9H9N3S/c1-6-3-2-4-7(5-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,7,2,6,8,10,9,12,11,13/rA:13nCCCCCCCCNCNNS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9N3S
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:7.72077
Area:361.969
Solvation:-1.32845
Coulombic:-20.0657
Bond Count [?]
All:14
Single:9
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:191.254
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:3.02
LogP (Chemaxon):3.07

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Descriptor Annotations

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