Chemical ID: 7290540

CCn1c(nnc1SCC(=O)c2ccc3c(c2)OCO3)c4cccc(c4)C
Chemical ID:
7290540
Name [?]:
1-benzo[1,3]dioxol-5-yl-2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccc3c(c2)OCO3)c4cccc(c4)C
InChi [?]:
InChI=1/C20H19N3O3S/c1-3-23-19(15-6-4-5-13(2)9-15)21-22-20(23)27-11-16(24)14-7-8-17-18(10-14)26-12-25-17/h4-10H,3,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,23,24,22,13,14,26,17,9,19,25,12,21,10,15,16,4,7,5,6,3,11,20,18,8/rA:27nCCNCNNCSCCOCCCCCCOCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s4;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19N3O3S
All Atoms:46
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.6426
Area:598.368
Solvation:-4.31664
Coulombic:-37.4727
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:381.449
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.73
LogP (Chemaxon):3.77

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Descriptor Annotations

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