Chemical ID: 7290031

CC(C)c1cccc(c1NC(=O)CSc2[nH]cnn2)C(C)C
Chemical ID:
7290031
Name [?]:
N-(2,6-diisopropylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
SMILES [?]:
CC(C)c1cccc(c1NC(=O)CSc2[nH]cnn2)C(C)C
InChi [?]:
InChI=1/C16H22N4OS/c1-10(2)12-6-5-7-13(11(3)4)15(12)19-14(21)8-22-16-17-9-18-20-16/h5-7,9-11H,8H2,1-4H3,(H,19,21)(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,21,22,6,5,7,13,17,2,20,4,8,11,9,15,16,18,10,19,12,14/E:(1,2,3,4)(6,7)(10,11)(12,13)/rA:22nCCCCCCCCCNCOCSCNCNNCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;s16;d17;d15s18;s8;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H22N4OS
All Atoms:44
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.2547
Area:530.188
Solvation:-2.99999
Coulombic:-36.4719
Bond Count [?]
All:23
Single:17
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:318.438
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.66
LogP (Chemaxon):1.85

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