Chemical ID: 5308329

CCn1c(nnc1SCC(=O)Nc2cc(cc(c2)C)C)COc3ccc(cc3)C
Chemical ID:
5308329
Name [?]:
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(cc(c2)C)C)COc3ccc(cc3)C
InChi [?]:
InChI=1/C22H26N4O2S/c1-5-26-20(13-28-19-8-6-15(2)7-9-19)24-25-22(26)29-14-21(27)23-18-11-16(3)10-17(4)12-18/h6-12H,5,13-14H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,29,19,20,2,25,27,24,28,16,18,14,21,9,26,17,15,13,23,4,10,7,12,5,6,3,11,22,8/E:(3,4)(6,7)(8,9)(11,12)(16,17)/rA:29nCCNCNNCSCCONCCCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s15;s4;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.5004
Area:673.016
Solvation:-4.32494
Coulombic:-40.6111
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:410.534
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.95
LogP (Chemaxon):4.53

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Descriptor Annotations

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