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Chemical ID: 3874490
Chemical ID:
3874490
Name [?]:
2-[[4-butyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CCCCn1c(nnc1SCC(=O)NC(C)(C)C)c2ccncc2
InChi [?]:
InChI=1/C17H25N5OS/c1-5-6-11-22-15(13-7-9-18-10-8-13)20-21-16(22)24-12-14(23)19-17(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,16,17,18,2,3,20,24,21,23,4,11,19,12,6,9,15,22,14,7,8,5,13,10/E:(2,3,4)(7,8)(9,10)/rA:24nCCCCNCNNCSCCONCCCCCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s15;s15;s6;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25N5OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5617 |
Area: | 582.391 |
Solvation: | -2.99811 |
Coulombic: | -37.6475 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 347.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.36 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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