Chemical ID: 4237078

CCn1c(nnc1SCC(=O)c2ccc3ccccc3c2)c4ccc(cc4)N
Chemical ID:
4237078
Name [?]:
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-naphthyl)ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccc3ccccc3c2)c4ccc(cc4)N
InChi [?]:
InChI=1/C22H20N4OS/c1-2-26-21(16-9-11-19(23)12-10-16)24-25-22(26)28-14-20(27)18-8-7-15-5-3-4-6-17(15)13-18/h3-13H,2,14,23H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,16,19,14,13,23,27,24,26,21,9,15,22,20,12,25,10,4,7,28,5,6,3,11,8/E:(9,10)(11,12)/rA:28nCCNCNNCSCCOCCCCCCCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s4;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.2455
Area:614.703
Solvation:-3.12207
Coulombic:-39.2756
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:388.487
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:5.99
LogP (Chemaxon):3.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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