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

C16H22ClN5O4 — CID 87424763

IUPACcarboxy-[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(c1nnc2ccc(Cl)nn12)(N(C(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22ClN5O4/c1-14(2,3)16(15(4,5)6,21(12(23)24)13(25)26)11-19-18-10-8-7-9(17)20-22(10)11/h7-8H,1-6H3,(H,23,24)(H,25,26)
InChIKeyPGQFGCBCEXIPAP-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.72
Rot. Bonds2

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

carboxy-[3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid (PubChem CID 87424763) has the molecular formula C16H22ClN5O4 and a molecular weight of 383.84 g/mol. Its IUPAC name is carboxy-[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 Namecarboxy-[3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid
PubChem CID87424763
Molecular FormulaC16H22ClN5O4
Molecular Weight383.84 g/mol
Exact Mass383.14
IUPAC Namecarboxy-[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(c1nnc2ccc(Cl)nn12)(N(C(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22ClN5O4/c1-14(2,3)16(15(4,5)6,21(12(23)24)13(25)26)11-19-18-10-8-7-9(17)20-22(10)11/h7-8H,1-6H3,(H,23,24)(H,25,26)
InChIKeyPGQFGCBCEXIPAP-UHFFFAOYSA-N
XLogP3.72
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carboxy-[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 carboxy-[3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid (CID 87424763) is carboxy-[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 carboxy-[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 carboxy-[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(c1nnc2ccc(Cl)nn12)(N(C(=O)O)C(=O)O)C(C)(C)C.
What is the InChIKey of carboxy-[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 PGQFGCBCEXIPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O4/c1-14(2,3)16(15(4,5)6,21(12(23)24)13(25)26)11-19-18-10-8-7-9(17)20-22(10)11/h7-8H,1-6H3,(H,23,24)(H,25,26).
What are the key properties of carboxy-[3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid?
carboxy-[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 383.84 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[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 87424763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).