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Chemical ID: 5302361
Chemical ID:
5302361
Name [?]:
2-[[4-allyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1)OCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C21H21BrN4O2S/c1-3-12-26-19(13-28-18-10-4-15(2)5-11-18)24-25-21(26)29-14-20(27)23-17-8-6-16(22)7-9-17/h3-11H,1,12-14H2,2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:17,1,16,3,7,25,27,24,28,4,6,15,9,19,2,26,23,5,10,20,13,29,22,11,12,14,21,8,18/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCCCCOCCNNCNCCCSCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21BrN4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3947 |
Area: | 671.416 |
Solvation: | -4.39075 |
Coulombic: | -42.216 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.06 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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