ChemDB: Chemical Search
Download
Chemical ID: 5438227
Chemical ID:
5438227
Name [?]:
4-cyclopentyl-3-ethylsulfanyl-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILES [?]:
CCSc1nnc(n1C2CCCC2)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C19H27N3S/c1-5-23-18-21-20-17(22(18)16-8-6-7-9-16)14-10-12-15(13-11-14)19(2,3)4/h10-13,16H,5-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,22,23,2,11,12,10,13,15,19,16,18,14,17,9,7,4,20,6,5,8,3/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:23nCCSCNNCNCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;s10;s11;s9s12;s7;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27N3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4934 |
Area: | 543.025 |
Solvation: | -1.08225 |
Coulombic: | -16.396 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.504 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 7.49 |
LogP (Chemaxon): | 5.59 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|