Chemical ID: 4458258

Cc1cccc(c1)NC(=O)CSc2nnc(n2CCOC)Cc3ccccc3
Chemical ID:
4458258
Name [?]:
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(m-tolyl)acetamide
SMILES [?]:
Cc1cccc(c1)NC(=O)CSc2nnc(n2CCOC)Cc3ccccc3
InChi [?]:
InChI=1/C21H24N4O2S/c1-16-7-6-10-18(13-16)22-20(26)15-28-21-24-23-19(25(21)11-12-27-2)14-17-8-4-3-5-9-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,21,26,25,27,4,3,24,28,5,18,19,7,22,11,2,23,6,16,9,13,8,15,14,17,10,20,12/E:(4,5)(8,9)/rA:28nCCCCCCCNCOCSCNNCNCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s16;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.6976
Area:650.947
Solvation:-4.57605
Coulombic:-41.2923
Bond Count [?]
All:30
Single:21
Double:9
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:396.507
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.59
LogP (Chemaxon):3.43

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Descriptor Annotations

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