ChemDB: Chemical Search
Download
Chemical ID: 4726667
Chemical ID:
4726667
Name [?]:
ethyl 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILES [?]:
CCOC(=O)CSc1[nH]nc(n1)N
InChi [?]:
InChI=1/C6H10N4O2S/c1-2-12-4(11)3-13-6-8-5(7)9-10-6/h2-3H2,1H3,(H3,7,8,9,10)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,11,8,13,12,10,9,5,3,7/rA:13nCCOCOCSCNNCNN/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;d8s11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H10N4O2S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21762 |
Area: | 384.171 |
Solvation: | -2.38664 |
Coulombic: | -51.9632 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 202.235 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.21 |
LogP (Chemaxon): | 0.62 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|