Chemical ID: 3851247

Cn1c(nnc1SCCc2ccccc2)COc3ccccc3
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

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Descriptor Annotations

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