Chemical ID: 4487936

C=CCn1c(nnc1SCC(=O)NCc2ccccc2)c3ccccc3Cl
Chemical ID:
4487936
Name [?]:
2-[[4-allyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)NCc2ccccc2)c3ccccc3Cl
InChi [?]:
InChI=1/C20H19ClN4OS/c1-2-12-25-19(16-10-6-7-11-17(16)21)23-24-20(25)27-14-18(26)22-13-15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,23,24,16,20,22,25,3,14,10,15,21,26,11,5,8,27,13,6,7,4,12,9/E:(4,5)(8,9)/rA:27nCCCNCNNCSCCONCCCCCCCCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s5;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19ClN4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.8208
Area:631.661
Solvation:-2.97068
Coulombic:-37.5848
Bond Count [?]
All:29
Single:19
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:398.91
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.91
LogP (Chemaxon):4.17

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Descriptor Annotations

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