[hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol

C11H11N5O5 — CID 6414792

IUPAC[hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol
SMILESO=[N+]([O-])c1ccc(/C=C/c2cnc(N(CO)CO)nn2)o1
InChIInChI=1S/C11H11N5O5/c17-6-15(7-18)11-12-5-8(13-14-11)1-2-9-3-4-10(21-9)16(19)20/h1-5,17-18H,6-7H2/b2-1+
InChIKeyRQWQIVXLPCFXCO-OWOJBTEDSA-N
MW293.24 g/mol
LogP0.25
Rot. Bonds6

About [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol

[hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol (PubChem CID 6414792) has the molecular formula C11H11N5O5 and a molecular weight of 293.24 g/mol. Its IUPAC name is [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol.

Molecular Properties

Compound Name[hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol
PubChem CID6414792
Molecular FormulaC11H11N5O5
Molecular Weight293.24 g/mol
Exact Mass293.08
IUPAC Name[hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol
SMILESO=[N+]([O-])c1ccc(/C=C/c2cnc(N(CO)CO)nn2)o1
InChIInChI=1S/C11H11N5O5/c17-6-15(7-18)11-12-5-8(13-14-11)1-2-9-3-4-10(21-9)16(19)20/h1-5,17-18H,6-7H2/b2-1+
InChIKeyRQWQIVXLPCFXCO-OWOJBTEDSA-N
XLogP0.25
TPSA138.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol?
The IUPAC name of [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol (CID 6414792) is [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol.
What is the SMILES notation for [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol?
The canonical SMILES for [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol is O=[N+]([O-])c1ccc(/C=C/c2cnc(N(CO)CO)nn2)o1.
What is the InChIKey of [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol?
The InChIKey is RQWQIVXLPCFXCO-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11N5O5/c17-6-15(7-18)11-12-5-8(13-14-11)1-2-9-3-4-10(21-9)16(19)20/h1-5,17-18H,6-7H2/b2-1+.
What are the key properties of [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol?
[hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol has a molecular weight of 293.24 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol is sourced from PubChem (CID 6414792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).