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Chemical ID: 7446647
Chemical ID:
7446647
Name [?]:
3,4-bis(4-chlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
c1cc(ccc1CSc2nnc(n2c3ccc(cc3)Cl)c4ccc(cc4)Cl)N(=O)=O
InChi [?]:
InChI=1/C21H14Cl2N4O2S/c22-16-5-3-15(4-6-16)20-24-25-21(26(20)18-11-7-17(23)8-12-18)30-13-14-1-9-19(10-2-14)27(28)29/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,5,22,26,23,25,16,18,2,4,15,19,7,6,21,24,17,14,3,12,9,27,20,11,10,13,28,29,30,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:27.5/rA:30nCCCCCCCSCNNCNCCCCCCClCCCCCCClNOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;d22;s23;d24;d21s25;s24;s3;d28;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14Cl2N4O2S |
All Atoms: | 44 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.76867 |
Area: | 675.91 |
Solvation: | -7.12908 |
Coulombic: | -28.5258 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 457.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 8.2 |
LogP (Chemaxon): | 6.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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