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Chemical ID: 7360321
Chemical ID:
7360321
Name [?]:
3-(2,4-dichlorophenyl)-4-ethyl-5-[(4-isopropylphenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)C(C)C)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C20H21Cl2N3S/c1-4-25-19(17-10-9-16(21)11-18(17)22)23-24-20(25)26-12-14-5-7-15(8-6-14)13(2)3/h5-11,13H,4,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,18,2,11,15,12,14,21,20,23,9,16,10,13,22,19,24,4,7,26,25,5,6,3,8/E:(2,3)(5,6)(7,8)/rA:26nCCNCNNCSCCCCCCCCCCCCCCCCClCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;s16;s4;s19;d20;s21;d22;d19s23;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21Cl2N3S |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0962 |
Area: | 632.685 |
Solvation: | -1.72093 |
Coulombic: | -16.6553 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.372 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 8.57 |
LogP (Chemaxon): | 6.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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