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Chemical ID: 5426868
Chemical ID:
5426868
Name [?]:
N-(4-chlorophenyl)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
c1ccc(c(c1)c2nnc(n2C3CCCC3)SCC(=O)Nc4ccc(cc4)Cl)F
InChi [?]:
InChI=1/C21H20ClFN4OS/c22-14-9-11-15(12-10-14)24-19(28)13-29-21-26-25-20(17-7-3-4-8-18(17)23)27(21)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2,(H,24,28)
InChi Info:
AuxInfo=1/1/N:14,15,1,2,13,16,6,3,24,26,23,27,18,25,22,12,5,4,19,7,10,28,29,21,8,9,11,20,17/E:(1,2)(5,6)(9,10)(11,12)/rA:29nCCCCCCCNNCNCCCCCSCCONCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s12;s13;s14;s12s15;s10;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClFN4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2119 |
Area: | 639.263 |
Solvation: | -3.76965 |
Coulombic: | -38.2338 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.927 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.57 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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