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

C15H22ClN5O2 — CID 87424373

IUPACtert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(c1nnc2ccc(Cl)nn12)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H22ClN5O2/c1-14(2,3)11(20(13(22)23)15(4,5)6)12-18-17-10-8-7-9(16)19-21(10)12/h7-8,11H,1-6H3,(H,22,23)
InChIKeyNQQVEIDJFZDDLK-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.64
Rot. Bonds2

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

tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid (PubChem CID 87424373) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid
PubChem CID87424373
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Nametert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(c1nnc2ccc(Cl)nn12)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H22ClN5O2/c1-14(2,3)11(20(13(22)23)15(4,5)6)12-18-17-10-8-7-9(16)19-21(10)12/h7-8,11H,1-6H3,(H,22,23)
InChIKeyNQQVEIDJFZDDLK-UHFFFAOYSA-N
XLogP3.64
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid with MolForge

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Related Compounds

2,5-Dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid
CID 67341490
Tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate
CID 21345708
tert-butyl N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57691314
tert-Butyl ((6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)carbamate
CID 57691389
tert-Butyl 4-(6-chloro[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carboxylate
CID 59774572
(6-Chloro-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)-(2-methylpropyl)carbamic acid
CID 87070707
(6-Chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamic acid
CID 87424091
(6-Chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-methylcarbamic acid
CID 87424092
[3-(6-Chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2,4,4-tetramethylpentan-3-yl]carbamic acid
CID 87424371
tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate
CID 87424372
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
Carboxy-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamic acid
CID 87562495

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid (CID 87424373) is tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(c1nnc2ccc(Cl)nn12)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid?
The InChIKey is NQQVEIDJFZDDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O2/c1-14(2,3)11(20(13(22)23)15(4,5)6)12-18-17-10-8-7-9(16)19-21(10)12/h7-8,11H,1-6H3,(H,22,23).
What are the key properties of tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid?
tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid has a molecular weight of 339.83 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 87424373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).