2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one

C8H8N4O — CID 138471366

IUPAC2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one
SMILESCc1nncn1-c1cc(=O)cc[nH]1
InChIInChI=1S/C8H8N4O/c1-6-11-10-5-12(6)8-4-7(13)2-3-9-8/h2-5H,1H3,(H,9,13)
InChIKeyTUWQCPPXIFJAKW-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.26
Rot. Bonds1

About 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one

2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one (PubChem CID 138471366) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one
PubChem CID138471366
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one
SMILESCc1nncn1-c1cc(=O)cc[nH]1
InChIInChI=1S/C8H8N4O/c1-6-11-10-5-12(6)8-4-7(13)2-3-9-8/h2-5H,1H3,(H,9,13)
InChIKeyTUWQCPPXIFJAKW-UHFFFAOYSA-N
XLogP0.26
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one?
The IUPAC name of 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one (CID 138471366) is 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one?
The canonical SMILES for 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one is Cc1nncn1-c1cc(=O)cc[nH]1.
What is the InChIKey of 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one?
The InChIKey is TUWQCPPXIFJAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-6-11-10-5-12(6)8-4-7(13)2-3-9-8/h2-5H,1H3,(H,9,13).
What are the key properties of 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one?
2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one has a molecular weight of 176.18 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-triazol-4-yl)-1H-pyridin-4-one is sourced from PubChem (CID 138471366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).