Chemical ID: 7446647

c1cc(ccc1CSc2nnc(n2c3ccc(cc3)Cl)c4ccc(cc4)Cl)N(=O)=O
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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Descriptor Annotations

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