Chemical ID: 3848160

c1ccc(cc1)Cc2nnc(n2C3CCCCC3)SCC(=O)OCc4ccccc4
Chemical ID:
3848160
Name [?]:
benzyl 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILES [?]:
c1ccc(cc1)Cc2nnc(n2C3CCCCC3)SCC(=O)OCc4ccccc4
InChi [?]:
InChI=1/C24H27N3O2S/c28-23(29-17-20-12-6-2-7-13-20)18-30-24-26-25-22(16-19-10-4-1-5-11-19)27(24)21-14-8-3-9-15-21/h1-2,4-7,10-13,21H,3,8-9,14-18H2
InChi Info:
AuxInfo=1/0/N:1,28,16,2,6,27,29,15,17,3,5,26,30,14,18,7,24,20,4,25,13,8,21,11,9,10,12,22,23,19/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30nCCCCCCCCNNCNCCCCCCSCCOOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s13;s14;s15;s16;s13s17;s11;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27N3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.5775
Area:664.194
Solvation:-3.02733
Coulombic:-34.0354
Bond Count [?]
All:33
Single:24
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:421.556
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.85
LogP (Chemaxon):4.99

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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