Chemical ID: 4466205

Cn1c(nnc1SCC(=O)Nc2cccc(c2)SC)COc3ccccc3Cl
Chemical ID:
4466205
Name [?]:
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)SC)COc3ccccc3Cl
InChi [?]:
InChI=1/C19H19ClN4O2S2/c1-24-17(11-26-16-9-4-3-8-15(16)20)22-23-19(24)28-12-18(25)21-13-6-5-7-14(10-13)27-2/h3-10H,11-12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,19,25,24,14,13,15,26,23,17,20,8,12,16,27,22,3,9,6,28,11,4,5,2,10,21,18,7/rA:28nCNCNNCSCCONCCCCCCSCCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s3;s20;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19ClN4O2S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.9016
Area:672.15
Solvation:-4.90217
Coulombic:-41.4208
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:434.965
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.58
LogP (Chemaxon):3.96

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Descriptor Annotations

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