Chemical ID: 5455691

Cn1c(nnc1SCC(=O)Nc2cccc(c2)F)Cc3ccc(cc3)OC
Chemical ID:
5455691
Name [?]:
N-(3-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)F)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C19H19FN4O2S/c1-24-17(10-13-6-8-16(26-2)9-7-13)22-23-19(24)27-12-18(25)21-15-5-3-4-14(20)11-15/h3-9,11H,10,12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,27,14,15,13,21,25,22,24,19,17,8,20,16,12,23,3,9,6,18,11,4,5,2,10,26,7/E:(6,7)(8,9)/rA:27nCNCNNCSCCONCCCCCCFCCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s3;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19FN4O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.63357
Area:602.007
Solvation:-5.4166
Coulombic:-42.5311
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:386.444
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.42
LogP (Chemaxon):3.02

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Descriptor Annotations

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