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Chemical ID: 3851247
Chemical ID:
3851247
Name [?]:
4-methyl-3-phenethylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
SMILES [?]:
Cn1c(nnc1SCCc2ccccc2)COc3ccccc3
InChi [?]:
InChI=1/C18H19N3OS/c1-21-17(14-22-16-10-6-3-7-11-16)19-20-18(21)23-13-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,21,12,14,20,22,11,15,19,23,9,8,16,10,18,3,6,4,5,2,17,7/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCNCNNCSCCCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s3;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8832 |
Area: | 558.989 |
Solvation: | -3.09153 |
Coulombic: | -23.0168 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.54 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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