Chemical ID: 4788894

COc1ccc(cc1Cl)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Cl
Chemical ID:
4788894
Name [?]:
2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxy-phenyl)-acetamide
SMILES [?]:
COc1ccc(cc1Cl)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H18Cl2N4O2S/c1-3-10-26-19(13-4-6-14(21)7-5-13)24-25-20(26)29-12-18(27)23-15-8-9-17(28-2)16(22)11-15/h3-9,11H,1,10,12H2,2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:22,1,21,24,28,25,27,5,4,20,7,13,23,26,6,8,3,11,18,15,29,9,10,17,16,19,12,2,14/E:(4,5)(6,7)/rA:29nCOCCCCCCClNCOCSCNNCNCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18Cl2N4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.6664
Area:676.539
Solvation:-4.2471
Coulombic:-42.7808
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:449.354
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.31
LogP (Chemaxon):4.82

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