Chemical ID: 5296532

C=CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)N)c3ccccc3Cl
Chemical ID:
5296532
Name [?]:
4-[2-[[4-allyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)N)c3ccccc3Cl
InChi [?]:
InChI=1/C20H18ClN5O2S/c1-2-11-26-19(15-5-3-4-6-16(15)21)24-25-20(26)29-12-17(27)23-14-9-7-13(8-10-14)18(22)28/h2-10H,1,11-12H2,(H2,22,28)(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,25,26,24,27,16,18,15,19,3,10,17,14,23,28,11,20,5,8,29,22,13,6,7,4,12,21,9/E:(7,8)(9,10)/rA:29nCCCNCNNCSCCONCCCCCCCONCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s5;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18ClN5O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.1621
Area:651.147
Solvation:-4.11659
Coulombic:-60.9906
Bond Count [?]
All:31
Single:20
Double:11
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:427.908
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:4.65
LogP (Chemaxon):3.21

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Descriptor Annotations

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