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Chemical ID: 3854562
Chemical ID:
3854562
Name [?]:
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)OC)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H19ClN4O3S/c1-24-17(11-27-15-8-6-13(20)7-9-15)22-23-19(24)28-12-18(25)21-14-4-3-5-16(10-14)26-2/h3-10H,11-12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,19,14,13,15,24,26,23,27,17,20,8,25,12,22,16,3,9,6,28,11,4,5,2,10,18,21,7/E:(6,7)(8,9)/rA:28nCNCNNCSCCONCCCCCCOCCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s3;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4827 |
Area: | 657.12 |
Solvation: | -5.94528 |
Coulombic: | -46.9414 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 418.898 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.75 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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