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Chemical ID: 3849320
Chemical ID:
3849320
Name [?]:
N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)Cl)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C19H19ClN4O3S/c1-24-18(12-7-8-15(26-2)16(9-12)27-3)22-23-19(24)28-11-17(25)21-14-6-4-5-13(20)10-14/h4-10H,11H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,28,26,14,15,13,20,21,24,17,8,19,16,12,22,23,9,3,6,18,11,4,5,2,10,27,25,7/rA:28nCNCNNCSCCONCCCCCCClCCCCCCOCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s3;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68147 |
Area: | 641.216 |
Solvation: | -6.34892 |
Coulombic: | -46.6208 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 418.898 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.71 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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