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Chemical ID: 5306542
Chemical ID:
5306542
Name [?]:
3-[(4-bromophenyl)methylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
SMILES [?]:
c1cc(ccc1CSc2nnc(n2c3ccc(cc3)Cl)c4ccc(cc4)Cl)Br
InChi [?]:
InChI=1/C21H14BrCl2N3S/c22-16-5-1-14(2-6-16)13-28-21-26-25-20(15-3-7-17(23)8-4-15)27(21)19-11-9-18(24)10-12-19/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,5,22,26,2,4,23,25,16,18,15,19,7,6,21,3,24,17,14,12,9,28,27,20,11,10,13,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:28nCCCCCCCSCNNCNCCCCCCClCCCCCCClBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;d22;s23;d24;d21s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14BrCl2N3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.8591 |
Area: | 655.747 |
Solvation: | -1.53459 |
Coulombic: | -17.6153 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 491.231 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 9.11 |
LogP (Chemaxon): | 7.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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