Chemical ID: 3994256

COc1ccc(cc1)c2nnc(n2N)S
Chemical ID:
3994256
Name [?]:
4-amino-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiol
SMILES [?]:
COc1ccc(cc1)c2nnc(n2N)S
InChi [?]:
InChI=1/C9H10N4OS/c1-14-7-4-2-6(3-5-7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,6,3,9,12,14,10,11,13,2,15/E:(2,3)(4,5)/rA:15nCOCCCCCCCNNCNNS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s12;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10N4OS
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:6.53243
Area:389.749
Solvation:-3.2113
Coulombic:-31.3027
Bond Count [?]
All:16
Single:11
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:222.268
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:1.67
LogP (Chemaxon):0.93

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Descriptor Annotations

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