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Chemical ID: 5329860
Chemical ID:
5329860
Name [?]:
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)Br)CNC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C19H19BrN4O2S/c1-24-17(11-21-18(25)14-5-9-16(26-2)10-6-14)22-23-19(24)27-12-13-3-7-15(20)8-4-13/h3-10H,11-12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,27,10,14,21,25,11,13,22,24,16,8,9,20,12,23,3,18,6,15,17,4,5,2,19,26,7/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCNCNNCSCCCCCCCBrCNCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s3;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1673 |
Area: | 641.444 |
Solvation: | -3.86875 |
Coulombic: | -42.8857 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 447.35 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.39 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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