Chemical ID: 7253457

CCn1c(nnc1SC(C)C(=O)Nc2ccc(cc2)F)c3ccc(cc3)OC
Chemical ID:
7253457
Name [?]:
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-propanamide
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)Nc2ccc(cc2)F)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21FN4O2S/c1-4-25-18(14-5-11-17(27-3)12-6-14)23-24-20(25)28-13(2)19(26)22-16-9-7-15(21)8-10-16/h5-13H,4H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,10,28,2,22,26,16,18,15,19,23,25,9,21,17,14,24,4,11,7,20,13,5,6,3,12,27,8/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCCNCNNCSCCCONCCCCCCFCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s4;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21FN4O2S
All Atoms:49
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.5437
Area:611.808
Solvation:-4.75147
Coulombic:-44.6522
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:400.471
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.32
LogP (Chemaxon):4.06

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue