MLS000077646
2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)acetonitrile
Also Known As: NCGC00020016-01|NCGC00020016-02|NCGC00020016-03|2-(8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)acetonitrile|8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylacetonitrile
CAS: 835906-96-2
| Molecular Formula | C13H11N5S |
|---|---|
| Molecular Weight | 269.07352 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 95.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 269.07352 |
| Monoisotopic Mass | 269.07352 |
| Heavy Atoms | 19 |
| Complexity | 407.0 |
Chemical Identifiers
| CAS Number | 835906-96-2 |
|---|---|
| SMILES | C1CCC2=C(C1)C3=C(S2)N=CN4C3=NC(=N4)CC#N |
| InChIKey | ZEOWMDRKGZFJLV-UHFFFAOYSA-N |
Product Overview
MLS000077646 (CAS 835906-96-2), with molecular formula C13H11N5S and molecular weight 269.07352 g/mol. IUPAC: 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)acetonitrile.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
View MSDS →
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