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Chemical ID: 4506718
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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