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

C15H22ClN5O2 — CID 87424371

IUPAC[3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)(c1nnc2ccc(Cl)nn12)C(C)(C)C
InChIInChI=1S/C15H22ClN5O2/c1-13(2,3)15(14(4,5)6,17-12(22)23)11-19-18-10-8-7-9(16)20-21(10)11/h7-8,17H,1-6H3,(H,22,23)
InChIKeyCGAWRWGVHYFGNI-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.33
Rot. Bonds2

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

[3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid (PubChem CID 87424371) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is [3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid
PubChem CID87424371
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Name[3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)(c1nnc2ccc(Cl)nn12)C(C)(C)C
InChIInChI=1S/C15H22ClN5O2/c1-13(2,3)15(14(4,5)6,17-12(22)23)11-19-18-10-8-7-9(16)20-21(10)11/h7-8,17H,1-6H3,(H,22,23)
InChIKeyCGAWRWGVHYFGNI-UHFFFAOYSA-N
XLogP3.33
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid?
The IUPAC name of [3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid (CID 87424371) is [3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid.
What is the SMILES notation for [3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid?
The canonical SMILES for [3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid is CC(C)(C)C(NC(=O)O)(c1nnc2ccc(Cl)nn12)C(C)(C)C.
What is the InChIKey of [3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid?
The InChIKey is CGAWRWGVHYFGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O2/c1-13(2,3)15(14(4,5)6,17-12(22)23)11-19-18-10-8-7-9(16)20-21(10)11/h7-8,17H,1-6H3,(H,22,23).
What are the key properties of [3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid?
[3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid has a molecular weight of 339.83 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid is sourced from PubChem (CID 87424371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).