Chemical ID: 7375982

CC(C)Cn1c(nnc1SC(C)C(=O)Nc2cccc(c2)C(=O)C)c3ccccc3F
Chemical ID:
7375982
Name [?]:
N-(3-acetylphenyl)-2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
CC(C)Cn1c(nnc1SC(C)C(=O)Nc2cccc(c2)C(=O)C)c3ccccc3F
InChi [?]:
InChI=1/C23H25FN4O2S/c1-14(2)13-28-21(19-10-5-6-11-20(19)24)26-27-23(28)31-16(4)22(30)25-18-9-7-8-17(12-18)15(3)29/h5-12,14,16H,13H2,1-4H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,3,24,12,27,28,18,19,17,26,29,21,4,2,22,11,20,16,25,30,6,13,9,31,15,7,8,5,23,14,10/E:(1,2)/rA:31cCCCCNCNNCSCCCONCCCCCCCOCCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s7;s5d8;s9;s10;s11;s11;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s6;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25FN4O2S
All Atoms:56
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.3062
Area:657.131
Solvation:-5.12211
Coulombic:-45.1443
Bond Count [?]
All:33
Single:23
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:440.535
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.9
LogP (Chemaxon):4.5

Name Annotations

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Descriptor Annotations

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