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Chemical ID: 4490742
Chemical ID:
4490742
Name [?]:
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILES [?]:
Cn1c(nnc1SCC(=O)O)c2ccccc2
InChi [?]:
InChI=1/C11H11N3O2S/c1-14-10(8-5-3-2-4-6-8)12-13-11(14)17-7-9(15)16/h2-6H,7H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,8,12,9,3,6,4,5,2,10,11,7/E:(3,4)(5,6)(15,16)/rA:17nCNCNNCSCCOOCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s3;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11N3O2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.18662 |
Area: | 427.565 |
Solvation: | -2.50251 |
Coulombic: | -39.4673 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 249.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.17 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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