Chemical ID: 3842210

CCc1cccc(c1NC(=O)CSc2nnc(n2C)c3ccncc3)CC
Chemical ID:
3842210
Name [?]:
N-(2,6-diethylphenyl)-2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2C)c3ccncc3)CC
InChi [?]:
InChI=1/C20H23N5OS/c1-4-14-7-6-8-15(5-2)18(14)22-17(26)13-27-20-24-23-19(25(20)3)16-9-11-21-12-10-16/h6-12H,4-5,13H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,27,19,2,26,5,4,6,21,25,22,24,12,3,7,20,10,8,17,14,23,9,16,15,18,11,13/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)/rA:27nCCCCCCCCNCOCSCNNCNCCCCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s7;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23N5OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.6974
Area:614.233
Solvation:-3.65841
Coulombic:-37.2259
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:381.496
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.66
LogP (Chemaxon):2.41

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Descriptor Annotations

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