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Chemical ID: 7407796
Chemical ID:
7407796
Name [?]:
2-[[4-allyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methyl-phenyl)-acetamide
SMILES [?]:
Cc1cc(ccc1NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl)Cl
InChi [?]:
InChI=1/C21H20Cl2N4O2S/c1-3-10-27-19(12-29-17-7-4-15(22)5-8-17)25-26-21(27)30-13-20(28)24-18-9-6-16(23)11-14(18)2/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:20,1,19,25,27,5,24,28,6,18,3,21,11,2,26,4,23,7,16,9,13,29,30,8,15,14,17,10,22,12/E:(4,5)(7,8)/rA:30nCCCCCCCNCOCSCNNCNCCCCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;s23;d24;s25;d26;d23s27;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20Cl2N4O2S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4135 |
Area: | 710.462 |
Solvation: | -4.34807 |
Coulombic: | -42.7113 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.3 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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