Chemical ID: 7372595

Cc1ccc(cc1)NC(=O)CSc2nnc(n2CC(C)C)c3ccccc3F
Chemical ID:
7372595
Name [?]:
2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2nnc(n2CC(C)C)c3ccccc3F
InChi [?]:
InChI=1/C21H23FN4OS/c1-14(2)12-26-20(17-6-4-5-7-18(17)22)24-25-21(26)28-13-19(27)23-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:20,21,1,24,25,23,26,3,7,4,6,18,11,19,2,5,22,27,9,16,13,28,8,15,14,17,10,12/E:(1,2)(8,9)(10,11)/rA:28nCCCCCCCNCOCSCNNCNCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s19;s16;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23FN4OS
All Atoms:51
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.5662
Area:619.079
Solvation:-3.91074
Coulombic:-37.9984
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:398.498
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.21
LogP (Chemaxon):5.12

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