Chemical ID: 4466553

CCCCn1c(n[nH]c1=S)C23CC4CC(C2)CC(C4)C3
Chemical ID:
4466553
Name [?]:
5-(1-adamantyl)-4-butyl-2H-1,2,4-triazole-3-thione
SMILES [?]:
CCCCn1c(n[nH]c1=S)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C16H25N3S/c1-2-3-4-19-14(17-18-15(19)20)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,2-10H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,14,17,19,16,12,20,15,13,18,6,9,11,7,8,5,10/E:(5,6,7)(8,9,10)(11,12,13)/rA:20nCCCCNCNNCSCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s5s8;d9;s6;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H25N3S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:10.2571
Area:453.67
Solvation:-1.08466
Coulombic:-20.026
Bond Count [?]
All:23
Single:21
Double:2
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:291.456
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:5.77
LogP (Chemaxon):4.59

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Descriptor Annotations

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