Chemical ID: 4791087

c1cc(oc1)c2nnc(n2c3ccc(cc3)Cl)SCC(=O)c4ccc(cc4)Cl
Chemical ID:
4791087
Name [?]:
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
c1cc(oc1)c2nnc(n2c3ccc(cc3)Cl)SCC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H13Cl2N3O2S/c21-14-5-3-13(4-6-14)17(26)12-28-20-24-23-19(18-2-1-11-27-18)25(20)16-9-7-15(22)8-10-16/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,23,27,24,26,13,15,12,16,5,19,22,25,14,11,20,3,6,9,28,17,7,8,10,21,4,18/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCOCCNNCNCCCCCCClSCCOCCCCCCCl/rB:s1;d2;s3;d1s4;s3;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H13Cl2N3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.6076
Area:643.082
Solvation:-3.46949
Coulombic:-30.2417
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:430.308
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.63
LogP (Chemaxon):4.67

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