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Chemical ID: 3849313
Chemical ID:
3849313
Name [?]:
N-(5-chloro-2-methoxy-phenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cc(ccc2OC)Cl)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C20H21ClN4O4S/c1-25-19(12-5-7-16(28-3)17(9-12)29-4)23-24-20(25)30-11-18(26)22-14-10-13(21)6-8-15(14)27-2/h5-10H,11H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,30,28,22,15,23,16,26,13,8,21,14,12,17,24,25,9,3,6,20,11,4,5,2,10,18,29,27,7/rA:30nCNCNNCSCCONCCCCCCOCClCCCCCCOCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s14;s3;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60288 |
Area: | 676.12 |
Solvation: | -7.30012 |
Coulombic: | -53.8091 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.924 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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