ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate

C16H17ClF3N5O3S — CID 91485862

IUPACethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate
SMILESCCOC(=O)CO[C@@H]1C=C[C@H](n2nnc3c(Cl)nc(SCCC(F)(F)F)nc32)C1
InChIInChI=1S/C16H17ClF3N5O3S/c1-2-27-11(26)8-28-10-4-3-9(7-10)25-14-12(23-24-25)13(17)21-15(22-14)29-6-5-16(18,19)20/h3-4,9-10H,2,5-8H2,1H3/t9-,10+/m0/s1
InChIKeyHDIXVOPDAONIKQ-VHSXEESVSA-N
MW451.86 g/mol
LogP3.37
Rot. Bonds8

About ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate

ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate (PubChem CID 91485862) has the molecular formula C16H17ClF3N5O3S and a molecular weight of 451.86 g/mol. Its IUPAC name is ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate
PubChem CID91485862
Molecular FormulaC16H17ClF3N5O3S
Molecular Weight451.86 g/mol
Exact Mass451.07
IUPAC Nameethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate
SMILESCCOC(=O)CO[C@@H]1C=C[C@H](n2nnc3c(Cl)nc(SCCC(F)(F)F)nc32)C1
InChIInChI=1S/C16H17ClF3N5O3S/c1-2-27-11(26)8-28-10-4-3-9(7-10)25-14-12(23-24-25)13(17)21-15(22-14)29-6-5-16(18,19)20/h3-4,9-10H,2,5-8H2,1H3/t9-,10+/m0/s1
InChIKeyHDIXVOPDAONIKQ-VHSXEESVSA-N
XLogP3.37
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate?
The IUPAC name of ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate (CID 91485862) is ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate?
The canonical SMILES for ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate is CCOC(=O)CO[C@@H]1C=C[C@H](n2nnc3c(Cl)nc(SCCC(F)(F)F)nc32)C1.
What is the InChIKey of ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate?
The InChIKey is HDIXVOPDAONIKQ-VHSXEESVSA-N. The full InChI is InChI=1S/C16H17ClF3N5O3S/c1-2-27-11(26)8-28-10-4-3-9(7-10)25-14-12(23-24-25)13(17)21-15(22-14)29-6-5-16(18,19)20/h3-4,9-10H,2,5-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate?
ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate has a molecular weight of 451.86 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate is sourced from PubChem (CID 91485862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).