Chemical ID: 4456008

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2C)c3cccc(c3)N)C
Chemical ID:
4456008
Name [?]:
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)-acetamide
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2C)c3cccc(c3)N)C
InChi [?]:
InChI=1/C20H23N5OS/c1-12-8-13(2)18(14(3)9-12)22-17(26)11-27-20-24-23-19(25(20)4)15-6-5-7-16(21)10-15/h5-10H,11,21H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,8,27,19,22,21,23,7,3,25,12,2,6,4,20,24,10,5,17,14,26,9,16,15,18,11,13/E:(2,3)(8,9)(13,14)/rA:27nCCCCCCCCNCOCSCNNCNCCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23N5OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.0203
Area:610.165
Solvation:-3.23386
Coulombic:-49.1681
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:381.496
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:4.6
LogP (Chemaxon):2.62

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Descriptor Annotations

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