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Chemical ID: 3855456
Chemical ID:
3855456
Name [?]:
2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone
SMILES [?]:
Cc1ccc(cc1)C(=O)CSc2nnc(n2CCOC)c3ccncc3
InChi [?]:
InChI=1/C19H20N4O2S/c1-14-3-5-15(6-4-14)17(24)13-26-19-22-21-18(23(19)11-12-25-2)16-7-9-20-10-8-16/h3-10H,11-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,7,4,6,22,26,23,25,17,18,10,2,5,21,8,15,12,24,14,13,16,9,19,11/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCCOCSCNNCNCCOCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s15;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4622 |
Area: | 601.574 |
Solvation: | -4.57716 |
Coulombic: | -33.4058 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 368.454 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.11 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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