Chemical ID: 5438227

CCSc1nnc(n1C2CCCC2)c3ccc(cc3)C(C)(C)C
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

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Descriptor Annotations

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