1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid

C12H15N5O3 — CID 114696129

IUPAC1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)Cn1ncnc1Cn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C12H15N5O3/c1-8(2)5-16-10(13-7-14-16)6-17-11(18)4-3-9(15-17)12(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)
InChIKeySAPGNPHQGCXHPG-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.24
Rot. Bonds5

About 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 114696129) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID114696129
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)Cn1ncnc1Cn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C12H15N5O3/c1-8(2)5-16-10(13-7-14-16)6-17-11(18)4-3-9(15-17)12(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)
InChIKeySAPGNPHQGCXHPG-UHFFFAOYSA-N
XLogP0.24
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylic acid
CID 79794957
3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 107324776
1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 106453912
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695973
(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 83195321
6-amino-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyridazin-3-one
CID 116788353
6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid
CID 114696119
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114696058
5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
CID 66311068
(2S)-N-cyclopropyl-2-hydroxy-2-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 129490205
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid (CID 114696129) is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid is CC(C)Cn1ncnc1Cn1nc(C(=O)O)ccc1=O.
What is the InChIKey of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is SAPGNPHQGCXHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-8(2)5-16-10(13-7-14-16)6-17-11(18)4-3-9(15-17)12(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid?
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114696129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).