Chemical ID: 6443546

CCn1c(nnc1SCC(=O)Nc2ccccc2)COc3ccc(cc3)Cl
Chemical ID:
6443546
Name [?]:
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccccc2)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H19ClN4O2S/c1-2-24-17(12-26-16-10-8-14(20)9-11-16)22-23-19(24)27-13-18(25)21-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,23,25,22,26,19,9,24,13,21,4,10,7,27,12,5,6,3,11,20,8/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCNCNNCSCCONCCCCCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s4;s19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19ClN4O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.6094
Area:638.641
Solvation:-4.3566
Coulombic:-41.135
Bond Count [?]
All:29
Single:20
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:402.899
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.26
LogP (Chemaxon):3.65

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Descriptor Annotations

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