5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H22N6O2 — CID 53003210

IUPAC5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCN(CCO)CC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H22N6O2/c25-11-10-22-6-8-23(9-7-22)13-15-12-16(26)24-18(19-15)20-17(21-24)14-4-2-1-3-5-14/h1-5,12,25H,6-11,13H2,(H,19,20,21)
InChIKeySLQNPRYXOQVZGI-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.19
Rot. Bonds5

About 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53003210) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53003210
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCN(CCO)CC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H22N6O2/c25-11-10-22-6-8-23(9-7-22)13-15-12-16(26)24-18(19-15)20-17(21-24)14-4-2-1-3-5-14/h1-5,12,25H,6-11,13H2,(H,19,20,21)
InChIKeySLQNPRYXOQVZGI-UHFFFAOYSA-N
XLogP0.19
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53003210) is 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN2CCN(CCO)CC2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SLQNPRYXOQVZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c25-11-10-22-6-8-23(9-7-22)13-15-12-16(26)24-18(19-15)20-17(21-24)14-4-2-1-3-5-14/h1-5,12,25H,6-11,13H2,(H,19,20,21).
What are the key properties of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 354.41 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53003210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).