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

C7H6ClN5O2 — CID 87424092

IUPAC(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1nnc2ccc(Cl)nn12
InChIInChI=1S/C7H6ClN5O2/c1-12(7(14)15)6-10-9-5-3-2-4(8)11-13(5)6/h2-3H,1H3,(H,14,15)
InChIKeyRZCOFOBLLPINTA-UHFFFAOYSA-N
MW227.61 g/mol
LogP0.89
Rot. Bonds1

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 87424092) 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 CID87424092
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
SMILESCN(C(=O)O)c1nnc2ccc(Cl)nn12
InChIInChI=1S/C7H6ClN5O2/c1-12(7(14)15)6-10-9-5-3-2-4(8)11-13(5)6/h2-3H,1H3,(H,14,15)
InChIKeyRZCOFOBLLPINTA-UHFFFAOYSA-N
XLogP0.89
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 50.89
H-Bond Donors ≤ 51
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 87424092) 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 CN(C(=O)O)c1nnc2ccc(Cl)nn12.
What is the InChIKey of (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-methylcarbamic acid?
The InChIKey is RZCOFOBLLPINTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN5O2/c1-12(7(14)15)6-10-9-5-3-2-4(8)11-13(5)6/h2-3H,1H3,(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 0.89, 1 rotatable bonds, 1 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 87424092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).