5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine

C14H12F2N8O2S2 — CID 11729603

IUPAC5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCOc1nc(F)cc2nc(SSc3nc4cc(F)nc(OCC)n4n3)nn12
InChIInChI=1S/C14H12F2N8O2S2/c1-3-25-13-17-7(15)5-9-19-11(21-23(9)13)27-28-12-20-10-6-8(16)18-14(26-4-2)24(10)22-12/h5-6H,3-4H2,1-2H3
InChIKeySZEFAGSXNXVNDB-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.44
Rot. Bonds7

About 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine

5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 11729603) has the molecular formula C14H12F2N8O2S2 and a molecular weight of 426.43 g/mol. Its IUPAC name is 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID11729603
Molecular FormulaC14H12F2N8O2S2
Molecular Weight426.43 g/mol
Exact Mass426.05
IUPAC Name5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCOc1nc(F)cc2nc(SSc3nc4cc(F)nc(OCC)n4n3)nn12
InChIInChI=1S/C14H12F2N8O2S2/c1-3-25-13-17-7(15)5-9-19-11(21-23(9)13)27-28-12-20-10-6-8(16)18-14(26-4-2)24(10)22-12/h5-6H,3-4H2,1-2H3
InChIKeySZEFAGSXNXVNDB-UHFFFAOYSA-N
XLogP2.44
TPSA104.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine (CID 11729603) is 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine is CCOc1nc(F)cc2nc(SSc3nc4cc(F)nc(OCC)n4n3)nn12.
What is the InChIKey of 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is SZEFAGSXNXVNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N8O2S2/c1-3-25-13-17-7(15)5-9-19-11(21-23(9)13)27-28-12-20-10-6-8(16)18-14(26-4-2)24(10)22-12/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine?
5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 426.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 11729603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).