Chemical ID: 7357045

COCCn1c(nnc1SCC(=O)NC2(CCCCC2)C#N)c3ccncc3
Chemical ID:
7357045
Name [?]:
N-(1-cyanocyclohexyl)-2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
COCCn1c(nnc1SCC(=O)NC2(CCCCC2)C#N)c3ccncc3
InChi [?]:
InChI=1/C19H24N6O2S/c1-27-12-11-25-17(15-5-9-21-10-6-15)23-24-18(25)28-13-16(26)22-19(14-20)7-3-2-4-8-19/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,24,28,16,20,25,27,4,3,11,21,23,12,6,9,15,22,26,14,7,8,5,13,2,10/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCNCNNCSCCONCCCCCCCNCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s15;t21;s6;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H24N6O2S
All Atoms:52
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.5476
Area:631.404
Solvation:-5.23756
Coulombic:-48.33
Bond Count [?]
All:30
Single:23
Double:6
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:400.499
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.6
LogP (Chemaxon):1.11

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