Chemical ID: 4467613

Cn1c(nnc1SCC(=O)Nc2cccc(c2)Cl)Cc3cccc4c3cccc4
Chemical ID:
4467613
Name [?]:
N-(3-chlorophenyl)-2-[[4-methyl-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)Cl)Cc3cccc4c3cccc4
InChi [?]:
InChI=1/C22H19ClN4OS/c1-27-20(12-16-8-4-7-15-6-2-3-11-19(15)16)25-26-22(27)29-14-21(28)24-18-10-5-9-17(23)13-18/h2-11,13H,12,14H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,28,27,22,14,29,23,21,15,13,26,19,17,8,24,20,16,12,25,3,9,6,18,11,4,5,2,10,7/rA:29nCNCNNCSCCONCCCCCCClCCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s3;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19ClN4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.5736
Area:641.321
Solvation:-3.45942
Coulombic:-34.107
Bond Count [?]
All:32
Single:21
Double:11
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:422.931
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.23
LogP (Chemaxon):4.65

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Descriptor Annotations

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