Chemical ID: 7297014

CC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)C3CCCCC3
Chemical ID:
7297014
Name [?]:
N-(4-acetylphenyl)-2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)C3CCCCC3
InChi [?]:
InChI=1/C21H26N4O2S/c1-3-13-25-20(17-7-5-4-6-8-17)23-24-21(25)28-14-19(27)22-18-11-9-16(10-12-18)15(2)26/h3,9-12,17H,1,4-8,13-14H2,2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:22,1,21,26,25,27,24,28,5,9,6,8,20,13,2,4,23,7,11,18,15,10,17,16,19,3,12,14/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCOCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N4O2S
All Atoms:54
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.3239
Area:647.739
Solvation:-3.86961
Coulombic:-41.2697
Bond Count [?]
All:30
Single:22
Double:8
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:398.523
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.18
LogP (Chemaxon):3.21

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Descriptor Annotations

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