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Chemical ID: 5140166
Chemical ID:
5140166
Name [?]:
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(m-tolyl)-4-phenyl-1,2,4-triazole
SMILES [?]:
Cc1cccc(c1)c2nnc(n2c3ccccc3)SCc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C22H17Cl2N3S/c1-15-6-5-7-16(12-15)21-25-26-22(27(21)19-8-3-2-4-9-19)28-14-17-10-11-18(23)13-20(17)24/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,4,3,5,14,18,22,23,7,25,20,2,6,21,24,13,26,8,11,28,27,9,10,12,19/E:(3,4)(8,9)/rA:28nCCCCCCCCNNCNCCCCCCSCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17Cl2N3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2784 |
Area: | 632.116 |
Solvation: | -1.52453 |
Coulombic: | -17.7737 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 8.75 |
LogP (Chemaxon): | 7.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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