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Chemical ID: 7357045
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
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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