Chemical ID: 6432722

c1cc(cnc1)c2nnc(n2CCN3CCCCC3)S
Chemical ID:
6432722
Name [?]:
4-[2-(1-piperidyl)ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol
SMILES [?]:
c1cc(cnc1)c2nnc(n2CCN3CCCCC3)S
InChi [?]:
InChI=1/C14H19N5S/c20-14-17-16-13(12-5-4-6-15-11-12)19(14)10-9-18-7-2-1-3-8-18/h4-6,11H,1-3,7-10H2,(H,17,20)
InChi Info:
AuxInfo=1/1/N:17,16,18,1,2,6,15,19,13,12,4,3,7,10,5,8,9,14,11,20/E:(2,3)(7,8)/rA:20nCCCCNCCNNCNCCNCCCCCS/rB:s1;d2;s3;d4;d1s5;s3;d7;s8;d9;s7s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s10;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H19N5S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.57978
Area:475.785
Solvation:-2.31486
Coulombic:-23.4015
Bond Count [?]
All:22
Single:17
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:289.4
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.16
LogP (Chemaxon):0.74

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Experimental Annotations

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Descriptor Annotations

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