Chemical ID: 3842539

CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)c4ccccc4Br
Chemical ID:
3842539
Name [?]:
2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)c4ccccc4Br
InChi [?]:
InChI=1/C22H19BrN4OS/c1-2-27-21(17-11-5-6-12-18(17)23)25-26-22(27)29-14-20(28)24-19-13-7-9-15-8-3-4-10-16(15)19/h3-13H,2,14H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,25,26,15,22,16,19,24,27,14,9,17,18,23,28,13,10,4,7,29,12,5,6,3,11,8/rA:29nCCNCNNCSCCONCCCCCCCCCCCCCCCCBr/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s4;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19BrN4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.8052
Area:632.403
Solvation:-3.0049
Coulombic:-35.5026
Bond Count [?]
All:32
Single:21
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:467.383
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:7.02
LogP (Chemaxon):5.43

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Descriptor Annotations

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