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Chemical ID: 6432722
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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