Chemical ID: 5461049

COc1ccc(cc1)C(=O)CSc2nnc(n2CC=C)c3ccccc3F
Chemical ID:
5461049
Name [?]:
2-[[4-allyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)-ethanone
SMILES [?]:
COc1ccc(cc1)C(=O)CSc2nnc(n2CC=C)c3ccccc3F
InChi [?]:
InChI=1/C20H18FN3O2S/c1-3-12-24-19(16-6-4-5-7-17(16)21)22-23-20(24)27-13-18(25)14-8-10-15(26-2)11-9-14/h3-11H,1,12-13H2,2H3
InChi Info:
AuxInfo=1/0/N:20,1,19,23,24,22,25,5,7,4,8,18,11,6,3,21,26,9,16,13,27,15,14,17,10,2,12/E:(8,9)(10,11)/rA:27nCOCCCCCCCOCSCNNCNCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18FN3O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.94103
Area:603.11
Solvation:-5.13672
Coulombic:-33.6818
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:383.44
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.81
LogP (Chemaxon):3.91

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Descriptor Annotations

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