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Chemical ID: 5488272
Chemical ID:
5488272
Name [?]:
2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzo[1,3]dioxol-5-yl-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccc3c(c2)OCO3)C4CCCCC4
InChi [?]:
InChI=1/C20H24N4O3S/c1-2-10-24-19(14-6-4-3-5-7-14)22-23-20(24)28-12-18(25)21-15-8-9-16-17(11-15)27-13-26-16/h2,8-9,11,14H,1,3-7,10,12-13H2,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,28,15,16,3,19,10,21,23,14,17,18,11,5,8,13,6,7,4,12,22,20,9/E:(4,5)(6,7)/rA:28nCCCNCNNCSCCONCCCCCCOCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s5;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.254 |
Area: | 624.356 |
Solvation: | -4.35492 |
Coulombic: | -49.5174 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.496 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.1 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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