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Chemical ID: 5371325
Chemical ID:
5371325
Name [?]:
2-[[4-allyl-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)OCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C22H23BrN4O2S/c1-4-11-27-20(13-29-19-10-5-15(2)12-16(19)3)25-26-22(27)30-14-21(28)24-18-8-6-17(23)7-9-18/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:18,1,8,17,3,26,28,25,29,4,16,7,10,20,2,6,27,24,5,11,21,14,30,23,12,13,15,22,9,19/E:(6,7)(8,9)/rA:30nCCCCCCCCOCCNNCNCCCSCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23BrN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8836 |
Area: | 688.478 |
Solvation: | -4.3283 |
Coulombic: | -42.1436 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 487.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.29 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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