2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione

C11H15N5O2 — CID 50968740

IUPAC2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione
SMILESCC(C)Cc1n[nH]c(Cn2[nH]c(=O)ccc2=O)n1
InChIInChI=1S/C11H15N5O2/c1-7(2)5-8-12-9(14-13-8)6-16-11(18)4-3-10(17)15-16/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,12,13,14)
InChIKeyXCIOESYJEDFESG-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.10
Rot. Bonds4

About 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione

2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione (PubChem CID 50968740) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione
PubChem CID50968740
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione
SMILESCC(C)Cc1n[nH]c(Cn2[nH]c(=O)ccc2=O)n1
InChIInChI=1S/C11H15N5O2/c1-7(2)5-8-12-9(14-13-8)6-16-11(18)4-3-10(17)15-16/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,12,13,14)
InChIKeyXCIOESYJEDFESG-UHFFFAOYSA-N
XLogP-0.10
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]prop-2-enamide
CID 166417352
N-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluoroprop-2-enamide
CID 166417426
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluoro-N-methylprop-2-enamide
CID 166430976
(E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one
CID 167878888
3-propan-2-yl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one
CID 67472265
6-chloro-2-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]pyridazin-3(2H)-one
CID 50963112
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 64510016
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64510050
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 64510222
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64510313
N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 64511183
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 64511214

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione (CID 50968740) is 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione is CC(C)Cc1n[nH]c(Cn2[nH]c(=O)ccc2=O)n1.
What is the InChIKey of 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione?
The InChIKey is XCIOESYJEDFESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-7(2)5-8-12-9(14-13-8)6-16-11(18)4-3-10(17)15-16/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,12,13,14).
What are the key properties of 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione?
2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione has a molecular weight of 249.27 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 50968740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).