Chemical ID: 5296945

Cc1cccc(c1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC
Chemical ID:
5296945
Name [?]:
2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(m-tolyl)acetamide
SMILES [?]:
Cc1cccc(c1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC
InChi [?]:
InChI=1/C21H22N4O2S/c1-4-11-25-20(16-8-6-10-18(13-16)27-3)23-24-21(25)28-14-19(26)22-17-9-5-7-15(2)12-17/h4-10,12-13H,1,11,14H2,2-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:20,1,28,19,4,23,3,22,5,24,18,7,26,11,2,21,6,25,9,16,13,8,15,14,17,10,27,12/rA:28nCCCCCCCNCOCSCNNCNCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.5839
Area:629.996
Solvation:-4.166
Coulombic:-42.2763
Bond Count [?]
All:30
Single:20
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:394.491
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.5
LogP (Chemaxon):4.25

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