(6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid

C8H7N5O3 — CID 87424565

IUPAC(6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid
SMILESO=Cc1ccc2nnc(CNC(=O)O)n2n1
InChIInChI=1S/C8H7N5O3/c14-4-5-1-2-6-10-11-7(13(6)12-5)3-9-8(15)16/h1-2,4,9H,3H2,(H,15,16)
InChIKeyAUTMLPDEGZOZOT-UHFFFAOYSA-N
MW221.18 g/mol
LogP-0.30
Rot. Bonds3

About (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid

(6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid (PubChem CID 87424565) has the molecular formula C8H7N5O3 and a molecular weight of 221.18 g/mol. Its IUPAC name is (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid.

Molecular Properties

Compound Name(6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid
PubChem CID87424565
Molecular FormulaC8H7N5O3
Molecular Weight221.18 g/mol
Exact Mass221.05
IUPAC Name(6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid
SMILESO=Cc1ccc2nnc(CNC(=O)O)n2n1
InChIInChI=1S/C8H7N5O3/c14-4-5-1-2-6-10-11-7(13(6)12-5)3-9-8(15)16/h1-2,4,9H,3H2,(H,15,16)
InChIKeyAUTMLPDEGZOZOT-UHFFFAOYSA-N
XLogP-0.30
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid?
The IUPAC name of (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid (CID 87424565) is (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid.
What is the SMILES notation for (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid?
The canonical SMILES for (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid is O=Cc1ccc2nnc(CNC(=O)O)n2n1.
What is the InChIKey of (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid?
The InChIKey is AUTMLPDEGZOZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3/c14-4-5-1-2-6-10-11-7(13(6)12-5)3-9-8(15)16/h1-2,4,9H,3H2,(H,15,16).
What are the key properties of (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid?
(6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid has a molecular weight of 221.18 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid is sourced from PubChem (CID 87424565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).