Chemical ID: 6465228

Cn1c(nnc1SCC(=O)c2ccccc2)CCc3ccccc3
Chemical ID:
6465228
Name [?]:
2-[(4-methyl-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccccc2)CCc3ccccc3
InChi [?]:
InChI=1/C19H19N3OS/c1-22-18(13-12-15-8-4-2-5-9-15)20-21-19(22)24-14-17(23)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,14,21,23,13,15,20,24,12,16,18,17,8,19,11,9,3,6,4,5,2,10,7/E:(4,5)(6,7)(8,9)(10,11)/rA:24nCNCNNCSCCOCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s3;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19N3OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.3941
Area:573.56
Solvation:-2.94486
Coulombic:-22.1391
Bond Count [?]
All:26
Single:17
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:337.44
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.1
LogP (Chemaxon):3.51

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Descriptor Annotations

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