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Chemical ID: 7515084
Chemical ID:
7515084
Name [?]:
2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-piperidyl)ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)N2CCCCC2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H19N5O3S/c1-19-15(12-6-5-7-13(10-12)21(23)24)17-18-16(19)25-11-14(22)20-8-3-2-4-9-20/h5-7,10H,2-4,8-9,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,19,18,20,12,16,22,8,17,21,9,3,6,4,5,2,11,23,10,24,25,7/E:(3,4)(8,9)(23,24)/CRV:21.5/rA:25nCNCNNCSCCONCCCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s3;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N5O3S |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 5.87947 |
Area: | 569.315 |
Solvation: | -8.35341 |
Coulombic: | -39.3901 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.74 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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