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Chemical ID: 4790327
Chemical ID:
4790327
Name [?]:
2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC
InChi [?]:
InChI=1/C22H24N4O2S/c1-5-11-26-21(17-7-6-8-19(13-17)28-4)24-25-22(26)29-14-20(27)23-18-10-9-15(2)16(3)12-18/h5-10,12-13H,1,11,14H2,2-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:21,1,8,29,20,24,23,25,3,4,19,6,27,12,2,7,22,5,26,10,17,14,9,16,15,18,11,28,13/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1138 |
Area: | 652.146 |
Solvation: | -4.18982 |
Coulombic: | -42.0229 |
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: | 5.93 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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