Chemical ID: 5521340

CCN(c1ccccc1)C(=O)CSc2[nH]c(nn2)COc3ccc(c(c3)C)Cl
Chemical ID:
5521340
Name [?]:
2-[[5-[(4-chloro-3-methyl-phenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-phenyl-acetamide
SMILES [?]:
CCN(c1ccccc1)C(=O)CSc2[nH]c(nn2)COc3ccc(c(c3)C)Cl
InChi [?]:
InChI=1/C20H21ClN4O2S/c1-3-25(15-7-5-4-6-8-15)19(26)13-28-20-22-18(23-24-20)12-27-16-9-10-17(21)14(2)11-16/h4-11H,3,12-13H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,2,7,6,8,5,9,22,23,26,19,12,25,4,21,24,16,10,14,28,15,17,18,3,11,20,13/E:(5,6)(7,8)/rA:28nCCNCCCCCCCOCSCNCNNCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;s14;s15;d16;d14s17;s16;s19;s20;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21ClN4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.4385
Area:659.503
Solvation:-4.04905
Coulombic:-41.1493
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:416.925
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.32
LogP (Chemaxon):3.64

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