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Chemical ID: 5303963
Chemical ID:
5303963
Name [?]:
2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)-acetamide
SMILES [?]:
COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3ccccc3Br
InChi [?]:
InChI=1/C20H19BrN4O2S/c1-3-11-25-19(14-7-6-8-15(12-14)27-2)23-24-20(25)28-13-18(26)22-17-10-5-4-9-16(17)21/h3-10,12H,1,11,13H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:16,1,15,25,24,5,6,4,26,23,14,8,18,7,3,27,22,19,9,12,28,21,10,11,13,20,2,17/rA:28nCOCCCCCCCNNCNCCCSCCONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9002 |
Area: | 629.466 |
Solvation: | -3.8364 |
Coulombic: | -42.8905 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 459.361 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.86 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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