Chemical ID: 5548024

c1ccc(cc1)Cn2c(nnc2SCc3ccc(cc3)Cl)c4ccc(cc4)NC(=O)c5ccccc5
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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