Chemical ID: 5350641

CC(C)c1ccccc1n2c(nnc2SCc3ccc(cc3)Cl)c4ccc(cc4)Cl
Chemical ID:
5350641
Name [?]:
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-isopropylphenyl)-1,2,4-triazole
SMILES [?]:
CC(C)c1ccccc1n2c(nnc2SCc3ccc(cc3)Cl)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H21Cl2N3S/c1-16(2)21-5-3-4-6-22(21)29-23(18-9-13-20(26)14-10-18)27-28-24(29)30-15-17-7-11-19(25)12-8-17/h3-14,16H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,5,8,18,22,25,29,19,21,26,28,16,2,17,24,20,27,4,9,11,14,23,30,12,13,10,15/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCCNCNNCSCCCCCCCClCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;s10d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;s11;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21Cl2N3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:15.1487
Area:664.403
Solvation:-1.46135
Coulombic:-18.6694
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:454.415
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:9.51
LogP (Chemaxon):7.85

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Descriptor Annotations

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