Chemical ID: 3933728

CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)C)C(C)C
Chemical ID:
3933728
Name [?]:
2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methyl-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)C)C(C)C
InChi [?]:
InChI=1/C17H24N4O2S/c1-6-21-16(11(2)3)19-20-17(21)24-10-15(22)18-13-9-12(4)7-8-14(13)23-5/h7-9,11H,6,10H2,1-5H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,23,24,21,20,2,16,17,14,9,22,15,13,18,10,4,7,12,5,6,3,11,19,8/E:(2,3)/rA:24nCCNCNNCSCCONCCCCCCOCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s4;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H24N4O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.8359
Area:581.772
Solvation:-3.70838
Coulombic:-39.85
Bond Count [?]
All:25
Single:19
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:348.464
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.13
LogP (Chemaxon):3.03

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