Chemical ID: 5430832

CC(C)c1ccccc1n2c(nnc2SCc3ccc(c(c3)Cl)Cl)c4cccnc4
Chemical ID:
5430832
Name [?]:
3-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-isopropylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILES [?]:
CC(C)c1ccccc1n2c(nnc2SCc3ccc(c(c3)Cl)Cl)c4cccnc4
InChi [?]:
InChI=1/C23H20Cl2N4S/c1-15(2)18-7-3-4-8-21(18)29-22(17-6-5-11-26-13-17)27-28-23(29)30-14-16-9-10-19(24)20(25)12-16/h3-13,15H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,27,26,5,8,18,19,28,22,30,16,2,17,25,4,20,21,9,11,14,24,23,29,12,13,10,15/E:(1,2)/rA:30nCCCCCCCCCNCNNCSCCCCCCCClClCCCCNC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;s10d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s20;s11;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20Cl2N4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:14.404
Area:657.832
Solvation:-2.04184
Coulombic:-21.5357
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:455.403
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:8.26
LogP (Chemaxon):6.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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