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Chemical ID: 5548024
Chemical ID:
5548024
Name [?]:
N-[4-[4-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILES [?]:
c1ccc(cc1)Cn2c(nnc2SCc3ccc(cc3)Cl)c4ccc(cc4)NC(=O)c5ccccc5
InChi [?]:
InChI=1/C29H23ClN4OS/c30-25-15-11-22(12-16-25)20-36-29-33-32-27(34(29)19-21-7-3-1-4-8-21)23-13-17-26(18-14-23)31-28(35)24-9-5-2-6-10-24/h1-18H,19-20H2,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,34,2,6,33,35,3,5,32,36,16,20,23,27,17,19,24,26,7,14,4,15,22,31,18,25,9,29,12,21,28,10,11,8,30,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36nCCCCCCCNCNNCSCCCCCCCClCCCCCCNCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s9;s22;d23;s24;d25;d22s26;s25;s28;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H23ClN4OS |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.002 |
Area: | 762.16 |
Solvation: | -3.05201 |
Coulombic: | -39.9412 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 511.038 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 8.81 |
LogP (Chemaxon): | 7.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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