Chemical ID: 5426868

c1ccc(c(c1)c2nnc(n2C3CCCC3)SCC(=O)Nc4ccc(cc4)Cl)F
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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