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Chemical ID: 5302233
Chemical ID:
5302233
Name [?]:
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2c3ccccc3)SCc4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C25H23Cl2N3S/c1-25(2,3)19-12-10-18(11-13-19)23-28-29-24(30(23)20-7-5-4-6-8-20)31-16-17-9-14-21(26)22(27)15-17/h4-15H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,18,20,17,21,25,7,9,6,10,26,29,23,24,8,5,16,27,28,11,14,2,31,30,12,13,15,22/E:(1,2,3)(5,6)(7,8)(10,11)(12,13)/rA:31nCCCCCCCCCCCNNCNCCCCCCSCCCCCCCClCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23Cl2N3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.9506 |
Area: | 700.477 |
Solvation: | -1.56135 |
Coulombic: | -18.7685 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 468.442 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 10.13 |
LogP (Chemaxon): | 8.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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