Chemical ID: 6183213

CCCCSc1nnc(n1c2ccc(c(c2)Cl)Cl)CNC(=O)Cc3ccccc3
Chemical ID:
6183213
Name [?]:
N-[[5-butylsulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenyl-acetamide
SMILES [?]:
CCCCSc1nnc(n1c2ccc(c(c2)Cl)Cl)CNC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C21H22Cl2N4OS/c1-2-3-11-29-21-26-25-19(27(21)16-9-10-17(22)18(23)13-16)14-24-20(28)12-15-7-5-4-6-8-15/h4-10,13H,2-3,11-12,14H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,3,27,26,28,25,29,12,13,4,23,16,19,24,11,14,15,9,21,6,18,17,20,8,7,10,22,5/E:(5,6)(7,8)/rA:29nCCCCSCNNCNCCCCCCClClCNCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s15;s14;s9;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22Cl2N4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:14.682
Area:706.002
Solvation:-2.96803
Coulombic:-35.5943
Bond Count [?]
All:31
Single:22
Double:9
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:449.397
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:7.14
LogP (Chemaxon):4.84

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