4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H9ClF5N5O — CID 118594602

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(F)(F)C(F)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H9ClF5N5O/c1-7-4-10(26)25-12(22-11(23-25)13(16,17)14(18,19)20)24(7)6-8-2-3-9(15)21-5-8/h2-5H,6H2,1H3
InChIKeyZHJZAYAXKBNLNY-UHFFFAOYSA-N
MW393.70 g/mol
LogP2.95
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594602) has the molecular formula C14H9ClF5N5O and a molecular weight of 393.70 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594602
Molecular FormulaC14H9ClF5N5O
Molecular Weight393.70 g/mol
Exact Mass393.04
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(F)(F)C(F)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H9ClF5N5O/c1-7-4-10(26)25-12(22-11(23-25)13(16,17)14(18,19)20)24(7)6-8-2-3-9(15)21-5-8/h2-5H,6H2,1H3
InChIKeyZHJZAYAXKBNLNY-UHFFFAOYSA-N
XLogP2.95
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.70
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594602) is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(C(F)(F)C(F)(F)F)nc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZHJZAYAXKBNLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF5N5O/c1-7-4-10(26)25-12(22-11(23-25)13(16,17)14(18,19)20)24(7)6-8-2-3-9(15)21-5-8/h2-5H,6H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 393.70 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).