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

C18H13ClFN5O — CID 118594595

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(-c3ccccc3F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C18H13ClFN5O/c1-11-8-16(26)25-18(24(11)10-12-6-7-15(19)21-9-12)22-17(23-25)13-4-2-3-5-14(13)20/h2-9H,10H2,1H3
InChIKeyFNFDCAGIACPNTG-UHFFFAOYSA-N
MW369.79 g/mol
LogP3.10
Rot. Bonds3

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

4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594595) has the molecular formula C18H13ClFN5O and a molecular weight of 369.79 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594595
Molecular FormulaC18H13ClFN5O
Molecular Weight369.79 g/mol
Exact Mass369.08
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(-c3ccccc3F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C18H13ClFN5O/c1-11-8-16(26)25-18(24(11)10-12-6-7-15(19)21-9-12)22-17(23-25)13-4-2-3-5-14(13)20/h2-9H,10H2,1H3
InChIKeyFNFDCAGIACPNTG-UHFFFAOYSA-N
XLogP3.10
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594595) is 4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(-c3ccccc3F)nc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FNFDCAGIACPNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O/c1-11-8-16(26)25-18(24(11)10-12-6-7-15(19)21-9-12)22-17(23-25)13-4-2-3-5-14(13)20/h2-9H,10H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 369.79 g/mol, XLogP of 3.10, 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]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).