Chemical ID: 5299694

COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3cccc(c3)OC
Chemical ID:
5299694
Name [?]:
2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C21H22N4O3S/c1-4-11-25-20(15-7-5-9-17(12-15)27-2)23-24-21(25)29-14-19(26)22-16-8-6-10-18(13-16)28-3/h4-10,12-13H,1,11,14H2,2-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:16,1,29,15,5,24,6,23,4,25,14,8,27,18,7,22,3,26,19,9,12,21,10,11,13,20,2,28,17/rA:29nCOCCCCCCCNNCNCCCSCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N4O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.4795
Area:640.993
Solvation:-5.54532
Coulombic:-48.6846
Bond Count [?]
All:31
Single:21
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:410.491
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.98
LogP (Chemaxon):3.53

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