Chemical ID: 4479436

CCn1c(nnc1SCC(=O)NCCc2ccccc2)CC(=O)Nc3ccc(cc3)C
Chemical ID:
4479436
Name [?]:
2-[[4-ethyl-5-(p-tolylcarbamoylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenethyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCCc2ccccc2)CC(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C23H27N5O2S/c1-3-28-20(15-21(29)25-19-11-9-17(2)10-12-19)26-27-23(28)31-16-22(30)24-14-13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H,24,30)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,18,17,19,16,20,27,29,26,30,14,13,21,9,28,15,25,4,22,10,7,12,24,5,6,3,23,11,8/E:(5,6)(7,8)(9,10)(11,12)/rA:31nCCNCNNCSCCONCCCCCCCCCCONCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s4;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H27N5O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.9537
Area:711.905
Solvation:-4.84389
Coulombic:-52.3581
Bond Count [?]
All:33
Single:23
Double:10
Rotors:12
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:437.559
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.53
LogP (Chemaxon):3.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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