ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate

C12H17N3O2S — CID 154707068

IUPACethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CS[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C12H17N3O2S/c1-2-17-12(16)11-9-7-18-10-6-4-3-5-8(10)15(9)14-13-11/h8,10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyOHKXYGGVRBYANP-WCBMZHEXSA-N
MW267.35 g/mol
LogP2.19
Rot. Bonds2

About ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate

ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate (PubChem CID 154707068) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
PubChem CID154707068
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Nameethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CS[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C12H17N3O2S/c1-2-17-12(16)11-9-7-18-10-6-4-3-5-8(10)15(9)14-13-11/h8,10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyOHKXYGGVRBYANP-WCBMZHEXSA-N
XLogP2.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate?
The IUPAC name of ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate (CID 154707068) is ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate.
What is the SMILES notation for ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate?
The canonical SMILES for ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate is CCOC(=O)c1nnn2c1CS[C@@H]1CCCC[C@@H]12.
What is the InChIKey of ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate?
The InChIKey is OHKXYGGVRBYANP-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-17-12(16)11-9-7-18-10-6-4-3-5-8(10)15(9)14-13-11/h8,10H,2-7H2,1H3/t8-,10+/m0/s1.
What are the key properties of ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate?
ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aR,9aS)-5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate is sourced from PubChem (CID 154707068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).