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Chemical ID: 7408010
Chemical ID:
7408010
Name [?]:
2-[[4-allyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methyl-phenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1F)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H20ClFN4O2S/c1-3-10-27-19(12-29-17-8-5-15(22)6-9-17)25-26-21(27)30-13-20(28)24-16-7-4-14(2)18(23)11-16/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:21,1,20,3,26,28,4,25,29,19,6,22,12,2,27,5,24,7,17,10,14,30,8,9,16,15,18,11,23,13/E:(5,6)(8,9)/rA:30nCCCCCCCFNCOCSCNNCNCCCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClFN4O2S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9983 |
Area: | 684.462 |
Solvation: | -5.11325 |
Coulombic: | -45.7223 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.926 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.84 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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