Chemical ID: 5417780

c1cc(ccc1CSc2[nH]c(nn2)c3ccc(cc3)Cl)[N+](=O)[O-]
Chemical ID:
5417780
Name [?]:
3-(4-chlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazole
SMILES [?]:
c1cc(ccc1CSc2[nH]c(nn2)c3ccc(cc3)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H11ClN4O2S/c16-12-5-3-11(4-6-12)14-17-15(19-18-14)23-9-10-1-7-13(8-2-10)20(21)22/h1-8H,9H2,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,5,15,19,16,18,2,4,7,6,14,17,3,11,9,20,10,12,13,21,22,23,8/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:20.5/rA:23nCCCCCCCSCNCNNCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;d9s12;s11;s14;d15;s16;d17;d14s18;s17;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11ClN4O2S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:6.93776
Area:558.886
Solvation:-7.03439
Coulombic:-31.3259
Bond Count [?]
All:25
Single:16
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:346.792
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.59
LogP (Chemaxon):4.43

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue