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Chemical ID: 6623039
Chemical ID:
6623039
Name [?]:
2-[[4-allyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccccc2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C19H17BrN4OS/c1-2-12-24-18(14-8-10-15(20)11-9-14)22-23-19(24)26-13-17(25)21-16-6-4-3-5-7-16/h2-11H,1,12-13H2,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,21,25,22,24,3,10,20,23,14,11,5,8,26,13,6,7,4,12,9/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCNCNNCSCCONCCCCCCCCCCCCBr/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s5;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrN4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0769 |
Area: | 596.961 |
Solvation: | -2.84713 |
Coulombic: | -36.0789 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.94 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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