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Chemical ID: 3873976
Chemical ID:
3873976
Name [?]:
2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentyl-acetamide
SMILES [?]:
CCCCn1c(nnc1SCC(=O)NC2CCCC2)Cc3ccccc3
InChi [?]:
InChI=1/C20H28N4OS/c1-2-3-13-24-18(14-16-9-5-4-6-10-16)22-23-20(24)26-15-19(25)21-17-11-7-8-12-17/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,24,23,25,17,18,22,26,16,19,4,20,11,21,15,6,12,9,14,7,8,5,13,10/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCCCNCNNCSCCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s15s18;s6;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0219 |
Area: | 633.307 |
Solvation: | -2.81074 |
Coulombic: | -34.4425 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 372.529 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.39 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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