Chemical ID: 6896258

CCCOCCOC(=O)CSc1[nH]c(nn1)N
Chemical ID:
6896258
Name [?]:
2-propoxyethyl 2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILES [?]:
CCCOCCOC(=O)CSc1[nH]c(nn1)N
InChi [?]:
InChI=1/C9H16N4O3S/c1-2-3-15-4-5-16-7(14)6-17-9-11-8(10)12-13-9/h2-6H2,1H3,(H3,10,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,3,5,6,10,8,14,12,17,13,15,16,9,4,7,11/rA:17nCCCOCCOCOCSCNCNNN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;d12s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H16N4O3S
All Atoms:33
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:7.90562
Area:484.671
Solvation:-4.21114
Coulombic:-58.7494
Bond Count [?]
All:17
Single:14
Double:3
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:260.315
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.51
LogP (Chemaxon):0.02

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