Chemical ID: 3637800

Cc1cccc(c1C)NC(=O)CSc2[nH]nc(n2)Cc3ccccc3
Chemical ID:
3637800
Name [?]:
2-[(5-benzyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)-acetamide
SMILES [?]:
Cc1cccc(c1C)NC(=O)CSc2[nH]nc(n2)Cc3ccccc3
InChi [?]:
InChI=1/C19H20N4OS/c1-13-7-6-10-16(14(13)2)20-18(24)12-25-19-21-17(22-23-19)11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,23,22,24,4,3,21,25,5,19,12,2,7,20,6,17,10,14,9,18,16,15,11,13/E:(4,5)(8,9)/rA:25nCCCCCCCCNCOCSCNNCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;s14;s15;d16;d14s17;s17;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N4OS
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.3894
Area:585.182
Solvation:-3.24019
Coulombic:-38.0874
Bond Count [?]
All:27
Single:18
Double:9
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:352.454
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.9
LogP (Chemaxon):4.94

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Descriptor Annotations

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