Chemical ID: 3854597

CCn1c(nnc1SCC(=O)Nc2cccc(c2)OC)COc3ccc(cc3)Br
Chemical ID:
3854597
Name [?]:
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)OC)COc3ccc(cc3)Br
InChi [?]:
InChI=1/C20H21BrN4O3S/c1-3-25-18(12-28-16-9-7-14(21)8-10-16)23-24-20(25)29-13-19(26)22-15-5-4-6-17(11-15)27-2/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,2,15,14,16,25,27,24,28,18,21,9,26,13,23,17,4,10,7,29,12,5,6,3,11,19,22,8/E:(7,8)(9,10)/rA:29nCCNCNNCSCCONCCCCCCOCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s4;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21BrN4O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.9872
Area:671.972
Solvation:-5.81214
Coulombic:-46.9931
Bond Count [?]
All:31
Single:22
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:477.376
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.35
LogP (Chemaxon):3.67

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Descriptor Annotations

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