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Chemical ID: 5404666
Chemical ID:
5404666
Name [?]:
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
c1cc(ccc1n2c(nnn2)SCC(=O)Nc3cc(ccc3Cl)C(F)(F)F)Cl
InChi [?]:
InChI=1/C16H10Cl2F3N5OS/c17-10-2-4-11(5-3-10)26-15(23-24-25-26)28-8-14(27)22-13-7-9(16(19,20)21)1-6-12(13)18/h1-7H,8H2,(H,22,27)
InChi Info:
AuxInfo=1/1/N:20,2,4,1,5,21,18,13,19,3,6,22,17,14,8,24,28,23,25,26,27,16,9,10,11,7,15,12/E:(2,3)(4,5)(19,20,21)/rA:28nCCCCCCNCNNNSCCONCCCCCCClCFFFCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s8;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s19;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10Cl2F3N5OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2858 |
Area: | 620.04 |
Solvation: | -3.21522 |
Coulombic: | -46.5133 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 448.25 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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