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Chemical ID: 3844561
Chemical ID:
3844561
Name [?]:
isopropyl 2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
CCn1c(nnc1SCC(=O)OC(C)C)c2cccc(c2)C
InChi [?]:
InChI=1/C16H21N3O2S/c1-5-19-15(13-8-6-7-12(4)9-13)17-18-16(19)22-10-14(20)21-11(2)3/h6-9,11H,5,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,15,22,2,18,19,17,21,9,13,20,16,10,4,7,5,6,3,11,12,8/E:(2,3)/rA:22nCCNCNNCSCCOOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s13;s4;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N3O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.245 |
Area: | 543.103 |
Solvation: | -2.33262 |
Coulombic: | -32.3261 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 319.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.24 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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