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Chemical ID: 7356185
Chemical ID:
7356185
Name [?]:
3-(2,4-dichlorophenyl)-4-isobutyl-5-[(4-isopropylphenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
CC(C)Cn1c(nnc1SCc2ccc(cc2)C(C)C)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C22H25Cl2N3S/c1-14(2)12-27-21(19-10-9-18(23)11-20(19)24)25-26-22(27)28-13-16-5-7-17(8-6-16)15(3)4/h5-11,14-15H,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,19,20,13,17,14,16,23,22,25,4,11,2,18,12,15,24,21,26,6,9,28,27,7,8,5,10/E:(1,2)(3,4)(5,6)(7,8)/rA:28nCCCCNCNNCSCCCCCCCCCCCCCCCCClCl/rB:s1;s2;s2;s4;s5;d6;s7;s5d8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s18;s6;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25Cl2N3S |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7704 |
Area: | 658.81 |
Solvation: | -1.69988 |
Coulombic: | -17.3044 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.426 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 9.23 |
LogP (Chemaxon): | 7.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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