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Chemical ID: 7520450
Chemical ID:
7520450
Name [?]:
3-[(4-nitrophenyl)methylsulfanyl]-5-(p-tolyl)-4H-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)c2[nH]c(nn2)SCc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H14N4O2S/c1-11-2-6-13(7-3-11)15-17-16(19-18-15)23-10-12-4-8-14(9-5-12)20(21)22/h2-9H,10H2,1H3,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,7,16,20,4,6,17,19,14,2,15,5,18,8,10,9,12,11,21,22,23,13/E:(2,3)(4,5)(6,7)(8,9)(21,22)/CRV:20.5/rA:23nCCCCCCCCNCNNSCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;d8s11;s10;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N4O2S |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 6.619 |
Area: | 544.753 |
Solvation: | -6.99983 |
Coulombic: | -31.161 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.4 |
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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