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Chemical ID: 4847776
Chemical ID:
4847776
Name [?]:
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(c(c1)CSc2nnc(n2c3ccc(cc3)OC)c4ccc(cc4)C(C)(C)C)C
InChi [?]:
InChI=1/C28H31N3OS/c1-19-7-8-20(2)22(17-19)18-33-27-30-29-26(21-9-11-23(12-10-21)28(3,4)5)31(27)24-13-15-25(32-6)16-14-24/h7-17H,18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,33,30,31,32,22,3,4,24,28,25,27,16,20,17,19,7,8,2,5,23,6,26,15,18,13,10,29,12,11,14,21,9/E:(3,4,5)(9,10)(11,12)(13,14)(15,16)/rA:33nCCCCCCCCSCNNCNCCCCCCOCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N3OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.8961 |
Area: | 711.355 |
Solvation: | -2.88781 |
Coulombic: | -24.1109 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.631 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 9.67 |
LogP (Chemaxon): | 7.92 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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