5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one

C12H16N4O — CID 136812988

IUPAC5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nncn2C(C)(C)C)c[nH]1
InChIInChI=1S/C12H16N4O/c1-8-5-10(17)9(6-13-8)11-15-14-7-16(11)12(2,3)4/h5-7H,1-4H3,(H,13,17)
InChIKeyLWHSEWAGKPCLJC-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.70
Rot. Bonds1

About 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one

5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one (PubChem CID 136812988) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one
PubChem CID136812988
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nncn2C(C)(C)C)c[nH]1
InChIInChI=1S/C12H16N4O/c1-8-5-10(17)9(6-13-8)11-15-14-7-16(11)12(2,3)4/h5-7H,1-4H3,(H,13,17)
InChIKeyLWHSEWAGKPCLJC-UHFFFAOYSA-N
XLogP1.70
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one (CID 136812988) is 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one is Cc1cc(=O)c(-c2nncn2C(C)(C)C)c[nH]1.
What is the InChIKey of 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one?
The InChIKey is LWHSEWAGKPCLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-5-10(17)9(6-13-8)11-15-14-7-16(11)12(2,3)4/h5-7H,1-4H3,(H,13,17).
What are the key properties of 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one?
5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one has a molecular weight of 232.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 136812988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).