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

C18H21ClFN5O — CID 146052426

IUPAC2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
SMILESCC1CCN(Cc2cc(=O)n3[nH]c(-c4ccc(F)cc4)nc3n2)CC1.Cl
InChIInChI=1S/C18H20FN5O.ClH/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);1H
InChIKeyBUMXBZKCEKJXGT-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.88
Rot. Bonds3

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

2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride (PubChem CID 146052426) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
PubChem CID146052426
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC Name2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
SMILESCC1CCN(Cc2cc(=O)n3[nH]c(-c4ccc(F)cc4)nc3n2)CC1.Cl
InChIInChI=1S/C18H20FN5O.ClH/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);1H
InChIKeyBUMXBZKCEKJXGT-UHFFFAOYSA-N
XLogP2.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
The IUPAC name of 2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride (CID 146052426) is 2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride is CC1CCN(Cc2cc(=O)n3[nH]c(-c4ccc(F)cc4)nc3n2)CC1.Cl.
What is the InChIKey of 2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
The InChIKey is BUMXBZKCEKJXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O.ClH/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);1H.
What are the key properties of 2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride has a molecular weight of 377.85 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 146052426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).