methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid

C16H14N6O3 — CID 67502210

IUPACmethyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid
SMILESCN1Cc2cc(-c3ccc4nnc(N(C)C(=O)O)n4n3)ccc2C1=O
InChIInChI=1S/C16H14N6O3/c1-20-8-10-7-9(3-4-11(10)14(20)23)12-5-6-13-17-18-15(22(13)19-12)21(2)16(24)25/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyAUJUXYMSBRIRQE-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.49
Rot. Bonds2

About methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid

methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid (PubChem CID 67502210) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid
PubChem CID67502210
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Namemethyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid
SMILESCN1Cc2cc(-c3ccc4nnc(N(C)C(=O)O)n4n3)ccc2C1=O
InChIInChI=1S/C16H14N6O3/c1-20-8-10-7-9(3-4-11(10)14(20)23)12-5-6-13-17-18-15(22(13)19-12)21(2)16(24)25/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyAUJUXYMSBRIRQE-UHFFFAOYSA-N
XLogP1.49
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449
5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one
CID 155495141
5-(1H-imidazo[4,5-b]pyridin-5-yl)-2-methyl-3H-isoindol-1-one
CID 170286019
5-[6-(5-amino-3-pyridinyl)-3-pyridinyl]-2-methyl-3H-isoindol-1-one
CID 90042635
2-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]acetic acid
CID 82167208
5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one
CID 155911428
5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
CID 157017376
6-(5-amino-1-methylpyrazol-3-yl)-2-methyl-3H-isoindol-1-one
CID 117357788
5-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2-methyl-3H-isoindol-1-one
CID 170508464
5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
CID 72793095
tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate
CID 149016984
2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one
CID 142859605

Frequently Asked Questions

What is the IUPAC name of methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid?
The IUPAC name of methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid (CID 67502210) is methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid.
What is the SMILES notation for methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid?
The canonical SMILES for methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid is CN1Cc2cc(-c3ccc4nnc(N(C)C(=O)O)n4n3)ccc2C1=O.
What is the InChIKey of methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid?
The InChIKey is AUJUXYMSBRIRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c1-20-8-10-7-9(3-4-11(10)14(20)23)12-5-6-13-17-18-15(22(13)19-12)21(2)16(24)25/h3-7H,8H2,1-2H3,(H,24,25).
What are the key properties of methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid?
methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid has a molecular weight of 338.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid is sourced from PubChem (CID 67502210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).