Chemical ID: 4469209

CC(c1nnc(n1C)SCC(=O)Nc2ccc(cc2)OC)Oc3ccccc3
Chemical ID:
4469209
Name [?]:
N-(4-methoxyphenyl)-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(c1nnc(n1C)SCC(=O)Nc2ccc(cc2)OC)Oc3ccccc3
InChi [?]:
InChI=1/C20H22N4O3S/c1-14(27-17-7-5-4-6-8-17)19-22-23-20(24(19)2)28-13-18(25)21-15-9-11-16(26-3)12-10-15/h4-12,14H,13H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,8,21,26,25,27,24,28,15,19,16,18,10,2,14,17,23,11,3,6,13,4,5,7,12,20,22,9/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCCCNNCNCSCCONCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s2;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N4O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.4969
Area:641.362
Solvation:-5.53714
Coulombic:-47.8855
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:398.48
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.65
LogP (Chemaxon):3.07

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Descriptor Annotations

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