Chemical ID: 4490742

Cn1c(nnc1SCC(=O)O)c2ccccc2
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

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