2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine

C13H11FN4OS — CID 15003636

IUPAC2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCOc1nc(F)cc2nc(SCc3ccccc3)nn12
InChIInChI=1S/C13H11FN4OS/c1-19-13-15-10(14)7-11-16-12(17-18(11)13)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyUVBIGUAEYVHIQC-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.56
Rot. Bonds4

About 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine

2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 15003636) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID15003636
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCOc1nc(F)cc2nc(SCc3ccccc3)nn12
InChIInChI=1S/C13H11FN4OS/c1-19-13-15-10(14)7-11-16-12(17-18(11)13)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyUVBIGUAEYVHIQC-UHFFFAOYSA-N
XLogP2.56
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine (CID 15003636) is 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine is COc1nc(F)cc2nc(SCc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is UVBIGUAEYVHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c1-19-13-15-10(14)7-11-16-12(17-18(11)13)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine?
2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 290.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 15003636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).