Chemical ID: 7276085

CCCn1c(nnc1SCC(=O)Nc2ccc(cc2)OCC)c3ccncc3
Chemical ID:
7276085
Name [?]:
N-(4-ethoxyphenyl)-2-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2ccc(cc2)OCC)c3ccncc3
InChi [?]:
InChI=1/C20H23N5O2S/c1-3-13-25-19(15-9-11-21-12-10-15)23-24-20(25)28-14-18(26)22-16-5-7-17(8-6-16)27-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,22,2,21,15,19,16,18,24,28,25,27,3,10,23,14,17,11,5,8,26,13,6,7,4,12,20,9/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCCNCNNCSCCONCCCCCCOCCCCCNCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s5;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23N5O2S
All Atoms:51
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.3325
Area:638.355
Solvation:-4.62639
Coulombic:-44.0989
Bond Count [?]
All:30
Single:21
Double:9
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:397.495
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.4
LogP (Chemaxon):2.89

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