Chemical ID: 6455813

CC(C)(C)NC(=O)CSc1nnc(n1c2ccccc2)c3ccc(cc3)F
Chemical ID:
6455813
Name [?]:
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)CSc1nnc(n1c2ccccc2)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H21FN4OS/c1-20(2,3)22-17(26)13-27-19-24-23-18(14-9-11-15(21)12-10-14)25(19)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,17,19,16,20,22,26,23,25,8,21,24,15,6,13,10,2,27,5,12,11,14,7,9/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCNCOCSCNNCNCCCCCCCCCCCCF/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21FN4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.4207
Area:589.155
Solvation:-3.30817
Coulombic:-38.4617
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:384.471
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.99
LogP (Chemaxon):3.52

Name Annotations

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Descriptor Annotations

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