Chemical ID: 4114492

Cn1nc(nn1)C(CNCc2cccs2)O
Chemical ID:
4114492
Name [?]:
1-(2-methyltetrazol-5-yl)-2-(2-thienylmethylamino)ethanol
SMILES [?]:
Cn1nc(nn1)C(CNCc2cccs2)O
InChi [?]:
InChI=1/C9H13N5OS/c1-14-12-9(11-13-14)8(15)6-10-5-7-3-2-4-16-7/h2-4,8,10,15H,5-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,10,8,11,7,4,9,5,3,6,2,16,15/rA:16cCNNCNNCCNCCCCCSO/rB:s1;s2;d3;s4;s2d5;s4;s7;s8;s9;s10;d11;s12;d13;s11s14;s7;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H13N5OS
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:7.76015
Area:438.568
Solvation:-3.20404
Coulombic:-30.589
Bond Count [?]
All:17
Single:13
Double:4
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:239.299
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:-0.05
LogP (Chemaxon):0.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue