Chemical ID: 7301633

CC(C)n1c(nnc1SCC(=O)NCc2ccccc2Cl)c3ccc(cc3)OC
Chemical ID:
7301633
Name [?]:
N-[(2-chlorophenyl)methyl]-2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(C)n1c(nnc1SCC(=O)NCc2ccccc2Cl)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H23ClN4O2S/c1-14(2)26-20(15-8-10-17(28-3)11-9-15)24-25-21(26)29-13-19(27)23-12-16-6-4-5-7-18(16)22/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,29,17,18,16,19,23,27,24,26,14,10,2,22,15,25,20,11,5,8,21,13,6,7,4,12,28,9/E:(1,2)(8,9)(10,11)/rA:29nCCCNCNNCSCCONCCCCCCCClCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s20;s5;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23ClN4O2S
All Atoms:52
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.5867
Area:666.158
Solvation:-4.06726
Coulombic:-42.6342
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:430.952
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.09
LogP (Chemaxon):3.94

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Descriptor Annotations

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