2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H20ClN5O — CID 23613938

IUPAC2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC1CCN(Cc2cc(=O)n3[nH]c(-c4ccc(Cl)cc4)nc3n2)CC1
InChIInChI=1S/C18H20ClN5O/c1-12-6-8-23(9-7-12)11-15-10-16(25)24-18(20-15)21-17(22-24)13-2-4-14(19)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,20,21,22)
InChIKeyZHWROTYKMWLQTB-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.97
Rot. Bonds3

About 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 23613938) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID23613938
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC1CCN(Cc2cc(=O)n3[nH]c(-c4ccc(Cl)cc4)nc3n2)CC1
InChIInChI=1S/C18H20ClN5O/c1-12-6-8-23(9-7-12)11-15-10-16(25)24-18(20-15)21-17(22-24)13-2-4-14(19)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,20,21,22)
InChIKeyZHWROTYKMWLQTB-UHFFFAOYSA-N
XLogP2.97
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 23613938) is 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC1CCN(Cc2cc(=O)n3[nH]c(-c4ccc(Cl)cc4)nc3n2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZHWROTYKMWLQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-12-6-8-23(9-7-12)11-15-10-16(25)24-18(20-15)21-17(22-24)13-2-4-14(19)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,20,21,22).
What are the key properties of 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 357.85 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 23613938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).