ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

C15H13N5O4S — CID 66491848

IUPACethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nccc(-c3cccc([N+](=O)[O-])c3)n2n1
InChIInChI=1S/C15H13N5O4S/c1-2-24-13(21)9-25-15-17-14-16-7-6-12(19(14)18-15)10-4-3-5-11(8-10)20(22)23/h3-8H,2,9H2,1H3
InChIKeyIDRLLHWDFIMUEO-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.35
Rot. Bonds6

About ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 66491848) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID66491848
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC Nameethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nccc(-c3cccc([N+](=O)[O-])c3)n2n1
InChIInChI=1S/C15H13N5O4S/c1-2-24-13(21)9-25-15-17-14-16-7-6-12(19(14)18-15)10-4-3-5-11(8-10)20(22)23/h3-8H,2,9H2,1H3
InChIKeyIDRLLHWDFIMUEO-UHFFFAOYSA-N
XLogP2.35
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (CID 66491848) is ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2nccc(-c3cccc([N+](=O)[O-])c3)n2n1.
What is the InChIKey of ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is IDRLLHWDFIMUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S/c1-2-24-13(21)9-25-15-17-14-16-7-6-12(19(14)18-15)10-4-3-5-11(8-10)20(22)23/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 359.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 66491848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).