2-(2H-triazol-4-yl)-1H-pyrimidin-6-one

C6H5N5O — CID 70464935

IUPAC2-(2H-triazol-4-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2cn[nH]n2)[nH]1
InChIInChI=1S/C6H5N5O/c12-5-1-2-7-6(9-5)4-3-8-11-10-4/h1-3H,(H,7,9,12)(H,8,10,11)
InChIKeyKXAUYVSSZASPGJ-UHFFFAOYSA-N
MW163.14 g/mol
LogP-0.44
Rot. Bonds1

About 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one

2-(2H-triazol-4-yl)-1H-pyrimidin-6-one (PubChem CID 70464935) has the molecular formula C6H5N5O and a molecular weight of 163.14 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)-1H-pyrimidin-6-one
PubChem CID70464935
Molecular FormulaC6H5N5O
Molecular Weight163.14 g/mol
Exact Mass163.05
IUPAC Name2-(2H-triazol-4-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2cn[nH]n2)[nH]1
InChIInChI=1S/C6H5N5O/c12-5-1-2-7-6(9-5)4-3-8-11-10-4/h1-3H,(H,7,9,12)(H,8,10,11)
InChIKeyKXAUYVSSZASPGJ-UHFFFAOYSA-N
XLogP-0.44
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one (CID 70464935) is 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one is O=c1ccnc(-c2cn[nH]n2)[nH]1.
What is the InChIKey of 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one?
The InChIKey is KXAUYVSSZASPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O/c12-5-1-2-7-6(9-5)4-3-8-11-10-4/h1-3H,(H,7,9,12)(H,8,10,11).
What are the key properties of 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one?
2-(2H-triazol-4-yl)-1H-pyrimidin-6-one has a molecular weight of 163.14 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70464935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).