5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one

C16H17N5O — CID 167759963

IUPAC5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCc1cc(Cn2nc(Cc3ccccc3)[nH]c2=O)nc(C)n1
InChIInChI=1S/C16H17N5O/c1-11-8-14(18-12(2)17-11)10-21-16(22)19-15(20-21)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,19,20,22)
InChIKeyIPHGHEFOXBEZMB-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.62
Rot. Bonds4

About 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one

5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 167759963) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one
PubChem CID167759963
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCc1cc(Cn2nc(Cc3ccccc3)[nH]c2=O)nc(C)n1
InChIInChI=1S/C16H17N5O/c1-11-8-14(18-12(2)17-11)10-21-16(22)19-15(20-21)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,19,20,22)
InChIKeyIPHGHEFOXBEZMB-UHFFFAOYSA-N
XLogP1.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one (CID 167759963) is 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one is Cc1cc(Cn2nc(Cc3ccccc3)[nH]c2=O)nc(C)n1.
What is the InChIKey of 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is IPHGHEFOXBEZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-11-8-14(18-12(2)17-11)10-21-16(22)19-15(20-21)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,19,20,22).
What are the key properties of 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one?
5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 295.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 167759963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).