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Chemical ID: 4791087
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
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Experimental Annotations
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Descriptor Annotations
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