Chemical ID: 7360321

CCn1c(nnc1SCc2ccc(cc2)C(C)C)c3ccc(cc3Cl)Cl
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

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Descriptor Annotations

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