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

C7H6ClN5O2 — CID 87424091

IUPAC(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid
SMILESO=C(O)NCc1nnc2ccc(Cl)nn12
InChIInChI=1S/C7H6ClN5O2/c8-4-1-2-5-10-11-6(13(5)12-4)3-9-7(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyXLJMWRILFXWNGB-UHFFFAOYSA-N
MW227.61 g/mol
LogP0.55
Rot. Bonds2

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

(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid (PubChem CID 87424091) has the molecular formula C7H6ClN5O2 and a molecular weight of 227.61 g/mol. Its IUPAC name is (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid.

Molecular Properties

Compound Name(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid
PubChem CID87424091
Molecular FormulaC7H6ClN5O2
Molecular Weight227.61 g/mol
Exact Mass227.02
IUPAC Name(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid
SMILESO=C(O)NCc1nnc2ccc(Cl)nn12
InChIInChI=1S/C7H6ClN5O2/c8-4-1-2-5-10-11-6(13(5)12-4)3-9-7(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyXLJMWRILFXWNGB-UHFFFAOYSA-N
XLogP0.55
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid?
The IUPAC name of (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid (CID 87424091) is (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid.
What is the SMILES notation for (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid?
The canonical SMILES for (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid is O=C(O)NCc1nnc2ccc(Cl)nn12.
What is the InChIKey of (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid?
The InChIKey is XLJMWRILFXWNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN5O2/c8-4-1-2-5-10-11-6(13(5)12-4)3-9-7(14)15/h1-2,9H,3H2,(H,14,15).
What are the key properties of (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid?
(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid has a molecular weight of 227.61 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid is sourced from PubChem (CID 87424091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).