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Chemical ID: 3994256
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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