| CAS Number | 5102-45-4 |
| Catalog Number | AG00IYSP(AGN-PC-0WAW56) |
| Chemical Name | 3-ethyl-1-(4H-1,2,4-triazol-4-yl)thiourea |
| IUPAC Name | 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea |
| InChI | InChI=1S/C5H9N5S/c1-2-6-5(11)9-10-3-7-8-4-10/h3-4H,2H2,1H3,(H2,6,9,11) |
| InChI Key | KIKXOOGOLARHIO-UHFFFAOYSA-N |
| MDL Number | MFCD02570975 |
| Molecular Formula | C5H9N5S |
| Molecular Weight | 171.2235 |
| SMILES | C(C)NC(=S)NN1C=NN=C1 |
| Synonyms | N-ethyl-N'-(4H-1,2,4-triazol-4-yl)thiourea,
5102-45-4,
3-ethyl-1-(4H-1,2,4-triazol-4-yl)thiourea,
AC1LSAUK,
KS-00001ZQ7,
ZINC1398909,
AKOS001748820,
MCULE-3591807277,
1-ethyl-3-(1,2,4-triazol-4-yl)thiourea,
1-ethyl-3-(4h-1,2,4-triazol-4-yl) thiourea,
7R-0040,
ZINC01398909,
CID1485045,
|
| Complexity | 133 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 171.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 171.222g/mol |
| Monoisotopic Mass | 171.058g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 86.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number