N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C19H15FN6O2 — CID 121412539

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILES[O-][n+]1cccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c1
InChIInChI=1S/C19H15FN6O2/c20-16-3-4-17-13(5-7-28-17)15(16)9-22-19-21-8-14(18-24-23-11-26(18)19)12-2-1-6-25(27)10-12/h1-4,6,8,10-11H,5,7,9H2,(H,21,22)
InChIKeyVCMDFQHVNRLVEX-UHFFFAOYSA-N
MW378.37 g/mol
LogP2.11
Rot. Bonds4

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121412539) has the molecular formula C19H15FN6O2 and a molecular weight of 378.37 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121412539
Molecular FormulaC19H15FN6O2
Molecular Weight378.37 g/mol
Exact Mass378.12
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILES[O-][n+]1cccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c1
InChIInChI=1S/C19H15FN6O2/c20-16-3-4-17-13(5-7-28-17)15(16)9-22-19-21-8-14(18-24-23-11-26(18)19)12-2-1-6-25(27)10-12/h1-4,6,8,10-11H,5,7,9H2,(H,21,22)
InChIKeyVCMDFQHVNRLVEX-UHFFFAOYSA-N
XLogP2.11
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121412539) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is [O-][n+]1cccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is VCMDFQHVNRLVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O2/c20-16-3-4-17-13(5-7-28-17)15(16)9-22-19-21-8-14(18-24-23-11-26(18)19)12-2-1-6-25(27)10-12/h1-4,6,8,10-11H,5,7,9H2,(H,21,22).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 378.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-oxidopyridin-1-ium-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121412539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).