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Chemical ID: 4237848
Chemical ID:
4237848
Name [?]:
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)N2CCCC2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H17N5O3S/c1-18-14(11-4-6-12(7-5-11)20(22)23)16-17-15(18)24-10-13(21)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,17,21,18,20,12,15,8,16,19,9,3,6,4,5,2,11,22,10,23,24,7/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:20.5/rA:24nCNCNNCSCCONCCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s3;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N5O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.48704 |
Area: | 554.554 |
Solvation: | -8.3768 |
Coulombic: | -39.3632 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 347.393 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.38 |
LogP (Chemaxon): | 1.66 |
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.
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