Chemical ID: 5302233

CC(C)(C)c1ccc(cc1)c2nnc(n2c3ccccc3)SCc4ccc(c(c4)Cl)Cl
Chemical ID:
5302233
Name [?]:
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2c3ccccc3)SCc4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C25H23Cl2N3S/c1-25(2,3)19-12-10-18(11-13-19)23-28-29-24(30(23)20-7-5-4-6-8-20)31-16-17-9-14-21(26)22(27)15-17/h4-15H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,18,20,17,21,25,7,9,6,10,26,29,23,24,8,5,16,27,28,11,14,2,31,30,12,13,15,22/E:(1,2,3)(5,6)(7,8)(10,11)(12,13)/rA:31nCCCCCCCCCCCNNCNCCCCCCSCCCCCCCClCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23Cl2N3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:15.9506
Area:700.477
Solvation:-1.56135
Coulombic:-18.7685
Bond Count [?]
All:34
Single:23
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:468.442
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:10.13
LogP (Chemaxon):8.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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