Chemical ID: 7264205

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)C3CCCCC3
Chemical ID:
7264205
Name [?]:
2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)C3CCCCC3
InChi [?]:
InChI=1/C21H28N4OS/c1-3-14-25-20(17-8-6-5-7-9-17)23-24-21(25)27-15-19(26)22-18-12-10-16(4-2)11-13-18/h3,10-13,17H,1,4-9,14-15H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:21,1,20,2,25,24,26,23,27,4,8,5,7,19,12,3,22,6,10,17,14,9,16,15,18,11,13/E:(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H28N4OS
All Atoms:55
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.1173
Area:636.368
Solvation:-2.79187
Coulombic:-34.9525
Bond Count [?]
All:29
Single:22
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:384.539
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.24
LogP (Chemaxon):4.77

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Descriptor Annotations

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