N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine

C11H15N4O4P — CID 73135773

IUPACN-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine
SMILESCC1CCOP(=O)(C(Nn2cnnc2)c2ccco2)O1
InChIInChI=1S/C11H15N4O4P/c1-9-4-6-18-20(16,19-9)11(10-3-2-5-17-10)14-15-7-12-13-8-15/h2-3,5,7-9,11,14H,4,6H2,1H3
InChIKeyLYIFXZYQQBSXFN-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.13
Rot. Bonds4

About N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine

N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine (PubChem CID 73135773) has the molecular formula C11H15N4O4P and a molecular weight of 298.24 g/mol. Its IUPAC name is N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine
PubChem CID73135773
Molecular FormulaC11H15N4O4P
Molecular Weight298.24 g/mol
Exact Mass298.08
IUPAC NameN-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine
SMILESCC1CCOP(=O)(C(Nn2cnnc2)c2ccco2)O1
InChIInChI=1S/C11H15N4O4P/c1-9-4-6-18-20(16,19-9)11(10-3-2-5-17-10)14-15-7-12-13-8-15/h2-3,5,7-9,11,14H,4,6H2,1H3
InChIKeyLYIFXZYQQBSXFN-UHFFFAOYSA-N
XLogP2.13
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine (CID 73135773) is N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine is CC1CCOP(=O)(C(Nn2cnnc2)c2ccco2)O1.
What is the InChIKey of N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is LYIFXZYQQBSXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4O4P/c1-9-4-6-18-20(16,19-9)11(10-3-2-5-17-10)14-15-7-12-13-8-15/h2-3,5,7-9,11,14H,4,6H2,1H3.
What are the key properties of N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine?
N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 298.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[furan-2-yl-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 73135773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).