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Chemical ID: 7399788
Chemical ID:
7399788
Name [?]:
3-[(4-bromophenyl)methylsulfanyl]-5-(3-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazole
SMILES [?]:
c1cc(cc(c1)Cl)c2nnc(n2c3ccc(cc3)Cl)SCc4ccc(cc4)Br
InChi [?]:
InChI=1/C21H14BrCl2N3S/c22-16-6-4-14(5-7-16)13-28-21-26-25-20(15-2-1-3-18(24)12-15)27(21)19-10-8-17(23)9-11-19/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,23,27,24,26,15,17,14,18,4,21,22,3,25,16,5,13,8,11,28,19,7,9,10,12,20/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCClCNNCNCCCCCCClSCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14BrCl2N3S |
All Atoms: | 42 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.8483 |
Area: | 655.552 |
Solvation: | -1.54055 |
Coulombic: | -17.571 |
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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