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

C8H6ClN5O4 — CID 87562495

IUPACcarboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid
SMILESO=C(O)N(Cc1nnc2ccc(Cl)nn12)C(=O)O
InChIInChI=1S/C8H6ClN5O4/c9-4-1-2-5-10-11-6(14(5)12-4)3-13(7(15)16)8(17)18/h1-2H,3H2,(H,15,16)(H,17,18)
InChIKeyDWGBXOCGHKAYFC-UHFFFAOYSA-N
MW271.62 g/mol
LogP0.94
Rot. Bonds2

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

carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid (PubChem CID 87562495) has the molecular formula C8H6ClN5O4 and a molecular weight of 271.62 g/mol. Its IUPAC name is carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid
PubChem CID87562495
Molecular FormulaC8H6ClN5O4
Molecular Weight271.62 g/mol
Exact Mass271.01
IUPAC Namecarboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid
SMILESO=C(O)N(Cc1nnc2ccc(Cl)nn12)C(=O)O
InChIInChI=1S/C8H6ClN5O4/c9-4-1-2-5-10-11-6(14(5)12-4)3-13(7(15)16)8(17)18/h1-2H,3H2,(H,15,16)(H,17,18)
InChIKeyDWGBXOCGHKAYFC-UHFFFAOYSA-N
XLogP0.94
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.62
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid?
The IUPAC name of carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid (CID 87562495) is carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid.
What is the SMILES notation for carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid?
The canonical SMILES for carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid is O=C(O)N(Cc1nnc2ccc(Cl)nn12)C(=O)O.
What is the InChIKey of carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid?
The InChIKey is DWGBXOCGHKAYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O4/c9-4-1-2-5-10-11-6(14(5)12-4)3-13(7(15)16)8(17)18/h1-2H,3H2,(H,15,16)(H,17,18).
What are the key properties of carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid?
carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid has a molecular weight of 271.62 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid is sourced from PubChem (CID 87562495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).