Chemical ID: 4455142

CCn1c(nnc1SCC(=O)NCc2ccc(cc2)C)c3ccc(cc3)N
Chemical ID:
4455142
Name [?]:
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCc2ccc(cc2)C)c3ccc(cc3)N
InChi [?]:
InChI=1/C20H23N5OS/c1-3-25-19(16-8-10-17(21)11-9-16)23-24-20(25)27-13-18(26)22-12-15-6-4-14(2)5-7-15/h4-11H,3,12-13,21H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,2,16,18,15,19,22,26,23,25,13,9,17,14,21,24,10,4,7,27,12,5,6,3,11,8/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s4;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23N5OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.719
Area:630.515
Solvation:-3.04387
Coulombic:-51.1966
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:381.496
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:4.72
LogP (Chemaxon):2.94

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Descriptor Annotations

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