Chemical ID: 5488272

C=CCn1c(nnc1SCC(=O)Nc2ccc3c(c2)OCO3)C4CCCCC4
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

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Descriptor Annotations

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