Chemical ID: 7520450

Cc1ccc(cc1)c2[nH]c(nn2)SCc3ccc(cc3)[N+](=O)[O-]
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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