3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one

C11H14N4O — CID 136812997

IUPAC3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
SMILESCC(C)Cn1cnnc1-c1c[nH]ccc1=O
InChIInChI=1S/C11H14N4O/c1-8(2)6-15-7-13-14-11(15)9-5-12-4-3-10(9)16/h3-5,7-8H,6H2,1-2H3,(H,12,16)
InChIKeyOPMMEPFATAEUAS-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.29
Rot. Bonds3

About 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one

3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one (PubChem CID 136812997) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
PubChem CID136812997
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
SMILESCC(C)Cn1cnnc1-c1c[nH]ccc1=O
InChIInChI=1S/C11H14N4O/c1-8(2)6-15-7-13-14-11(15)9-5-12-4-3-10(9)16/h3-5,7-8H,6H2,1-2H3,(H,12,16)
InChIKeyOPMMEPFATAEUAS-UHFFFAOYSA-N
XLogP1.29
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812983
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505
4-(2-methylpropyl)-3-(1-methylpyrazol-3-yl)-1,2,4-triazole
CID 103123745
3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301449
3,6-dimethyl-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridazine
CID 104673238
3-(2,3-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395501
4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
CID 115395672
4-(2-methylpropyl)-3-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 115395669
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395668
4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
CID 62711248
3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113403238

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one?
The IUPAC name of 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one (CID 136812997) is 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one is CC(C)Cn1cnnc1-c1c[nH]ccc1=O.
What is the InChIKey of 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one?
The InChIKey is OPMMEPFATAEUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-8(2)6-15-7-13-14-11(15)9-5-12-4-3-10(9)16/h3-5,7-8H,6H2,1-2H3,(H,12,16).
What are the key properties of 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one?
3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one has a molecular weight of 218.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one is sourced from PubChem (CID 136812997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).