Chemical ID: 7314363

Cc1ccc(c(c1)C)n2c(nnn2)SC(C)C(=O)Nc3ccc(cc3)Br
Chemical ID:
7314363
Name [?]:
N-(4-bromophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-propanamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(nnn2)SC(C)C(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C18H18BrN5OS/c1-11-4-9-16(12(2)10-11)24-18(21-22-23-24)26-13(3)17(25)20-15-7-5-14(19)6-8-15/h4-10,13H,1-3H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,8,16,3,22,24,21,25,4,7,2,6,15,23,20,5,17,10,26,19,11,12,13,9,18,14/E:(5,6)(7,8)/rA:26cCCCCCCCCNCNNNSCCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s10;s14;s15;s15;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18BrN5OS
All Atoms:44
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:12.4906
Area:593.437
Solvation:-2.3453
Coulombic:-28.5404
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:432.339
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.56
LogP (Chemaxon):5.51

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