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Chemical ID: 5306099
Chemical ID:
5306099
Name [?]:
2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC)C
InChi [?]:
InChI=1/C22H24N4O2S/c1-5-11-26-21(17-7-6-8-18(13-17)28-4)24-25-22(26)29-14-20(27)23-19-12-15(2)9-10-16(19)3/h5-10,12-13H,1,11,14H2,2-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:20,1,29,28,19,23,22,24,3,4,18,7,26,11,2,5,21,25,6,9,16,13,8,15,14,17,10,27,12/rA:29nCCCCCCCNCOCSCNNCNCCCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;s25;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1024 |
Area: | 647.916 |
Solvation: | -4.09552 |
Coulombic: | -42.2851 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.72 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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