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Chemical ID: 5299694
Chemical ID:
5299694
Name [?]:
2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C21H22N4O3S/c1-4-11-25-20(15-7-5-9-17(12-15)27-2)23-24-21(25)29-14-19(26)22-16-8-6-10-18(13-16)28-3/h4-10,12-13H,1,11,14H2,2-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:16,1,29,15,5,24,6,23,4,25,14,8,27,18,7,22,3,26,19,9,12,21,10,11,13,20,2,28,17/rA:29nCOCCCCCCCNNCNCCCSCCONCCCCCCOC/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;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4795 |
Area: | 640.993 |
Solvation: | -5.54532 |
Coulombic: | -48.6846 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 410.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.98 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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