Chemical ID: 5396370

COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3c(cc(cc3Cl)Cl)Cl
Chemical ID:
5396370
Name [?]:
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3c(cc(cc3Cl)Cl)Cl
InChi [?]:
InChI=1/C16H12Cl3N5O2S/c1-26-11-4-2-10(3-5-11)24-16(21-22-23-24)27-8-14(25)20-15-12(18)6-9(17)7-13(15)19/h2-7H,8H2,1H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,21,23,15,22,6,3,20,24,16,19,10,26,27,25,18,11,12,13,9,17,2,14/E:(2,3)(4,5)(6,7)(12,13)(18,19)/rA:27nCOCCCCCCNCNNNSCCONCCCCCCClClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12Cl3N5O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.9291
Area:640.328
Solvation:-4.07909
Coulombic:-34.2564
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:444.723
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.59
LogP (Chemaxon):3.25

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Descriptor Annotations

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